CKMFWYSSYXTDBF-LISDAYIUSA-N

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 3 Related Intermediates

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1 End Use APIs
3 Related Intermediates

Chemistry

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Also known as: 146447-26-9, (z)-2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-1h-isoindole-1,3(2h)-dione maleate, (z)-but-2-enedioic acid;2-[(z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione, (z)-2-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)-oxy)but-2-en-1-yl)isoindoline-1,3-dione maleate, N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide maleate, (z)-2-(4-(4-(piperidin-1-ylmethyl)pyridin-2-yloxy)but-2-enyl)isoindoline-1,3-dione maleate

Molecular Formula

C₂₇H₂₉N₃O₇

Molecular Weight

507.5 g/mol

InChI Key

CKMFWYSSYXTDBF-LISDAYIUSA-N

1 2D Structure

CKMFWYSSYXTDBF-LISDAYIUSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;2-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione

2.1.2 InChI

InChI=1S/C23H25N3O3.C4H4O4/c27-22-19-8-2-3-9-20(19)23(28)26(22)14-6-7-15-29-21-16-18(10-11-24-21)17-25-12-4-1-5-13-25;5-3(6)1-2-4(7)8/h2-3,6-11,16H,1,4-5,12-15,17H2;1-2H,(H,5,6)(H,7,8)/b7-6-;2-1-

2.1.3 InChI Key

CKMFWYSSYXTDBF-LISDAYIUSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCN3C(=O)C4=CC=CC=C4C3=O.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CN3C(=O)C4=CC=CC=C4C3=O.C(=C\C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 146447-26-9

2. (z)-2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-1h-isoindole-1,3(2h)-dione Maleate

3. (z)-but-2-enedioic Acid;2-[(z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione

4. (z)-2-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)-oxy)but-2-en-1-yl)isoindoline-1,3-dione Maleate

5. N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide Maleate

6. (z)-2-(4-(4-(piperidin-1-ylmethyl)pyridin-2-yloxy)but-2-enyl)isoindoline-1,3-dione Maleate

7. Akos015999096

8. As-75097

9. 447p269

10. Q-102787

11. N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene} Phthalimide Maleic Acid

12. (2z)-but-2-enedioic Acid; 2-[(2z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]-2,3-dihydro-1h-isoindole-1,3-dione

13. (z)-2-(4-((4-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl)isoindoline-1,3-dionemaleate

14. 1h-isoindole-1,3(2h)-dione, 2-[(2z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2z)-2-butenedioate (1:1)

2.3 Create Date

2011-05-03

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉N₃O₇
Molecular Weight	507.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	507.20055027 g/mol
Monoisotopic Mass	507.20055027 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	697
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2