CAS 146447-26-9

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Also known as: 146447-26-9, N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide maleic acid, Dtxsid70694056, (z)-2-(4-(4-(piperidin-1-ylmethyl)pyridin-2-yloxy)but-2-enyl)isoindoline-1,3-dione maleate, Act06269, Bcp10532

Molecular Formula

C₂₇H₂₉N₃O₇

Molecular Weight

507.5 g/mol

InChI Key

CKMFWYSSYXTDBF-UHFFFAOYSA-N

1 2D Structure

CAS 146447-26-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

but-2-enedioic acid;2-[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)

2.1.3 InChI Key

CKMFWYSSYXTDBF-UHFFFAOYSA-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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 146447-26-9

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

3. Dtxsid70694056

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

5. Act06269

6. Bcp10532

7. Akos030241542

8. Sb64528

9. Db-042846

10. Ft-0643392

11. A808508

12. Piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide Maleic Acid

13. But-2-enedioic Acid--2-[4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]-1h-isoindole-1,3(2h)-dione (1/1)

14. But-2-enedioic Acid; 2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]but-2-enyl]isoindole-1,3-dione

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

2.3 Create Date

2011-10-30

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	0
Undefined Bond Stereocenter Count	2
Covalently Bonded Unit Count	2