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2D Structure
Also known as: (z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene, Schembl450674, Hms3264f05, Pharmakon1600-01503862, Nsc759874, Ccg-213220
Molecular Formula
C24H26N2O4
Molecular Weight
406.5  g/mol
InChI Key
KGCJWSUJYBJBBW-BTJKTKAUSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
2.1.2 InChI
InChI=1S/C20H22N2.C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
2.1.3 InChI Key
KGCJWSUJYBJBBW-BTJKTKAUSA-N
2.1.4 Canonical SMILES
CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=C\C(=O)O)\C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (z)-but-2-enedioic Acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

2. Schembl450674

3. Hms3264f05

4. Pharmakon1600-01503862

5. Nsc759874

6. Ccg-213220

2.3 Create Date
2007-05-07
3 Chemical and Physical Properties
Molecular Weight 406.5 g/mol
Molecular Formula C24H26N2O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass406.18925731 g/mol
Monoisotopic Mass406.18925731 g/mol
Topological Polar Surface Area90.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2