4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide

C27H25N3O2 — CID 51668656

IUPAC4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1
InChIInChI=1S/C27H25N3O2/c1-32-21-15-9-18(10-16-21)17-28-30-27(31)20-13-11-19(12-14-20)26-24-7-4-6-22(24)23-5-2-3-8-25(23)29-26/h2-6,8-17,22,24,26,29H,7H2,1H3,(H,30,31)/b28-17-/t22-,24+,26+/m1/s1
InChIKeyYLGRHVPNTDGRPW-MLSAGGHGSA-N
MW423.52 g/mol
LogP5.29
Rot. Bonds5

About 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide

4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 51668656) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID51668656
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1
InChIInChI=1S/C27H25N3O2/c1-32-21-15-9-18(10-16-21)17-28-30-27(31)20-13-11-19(12-14-20)26-24-7-4-6-22(24)23-5-2-3-8-25(23)29-26/h2-6,8-17,22,24,26,29H,7H2,1H3,(H,30,31)/b28-17-/t22-,24+,26+/m1/s1
InChIKeyYLGRHVPNTDGRPW-MLSAGGHGSA-N
XLogP5.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide
CID 7638630
4-methoxy-N-[(E)-(4-phenoxyphenyl)methylideneamino]benzamide
CID 96843104
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 166606581
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21234054
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[[4-(N-methylanilino)phenyl]methylideneamino]benzamide
CID 1039675
4-[[4-[(3aR,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-methoxy-6-nitrophenol
CID 137065534
4-[(3aR,4S,9bS)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11859312
2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160953
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215527

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide (CID 51668656) is 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N\NC(=O)c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1.
What is the InChIKey of 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is YLGRHVPNTDGRPW-MLSAGGHGSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-32-21-15-9-18(10-16-21)17-28-30-27(31)20-13-11-19(12-14-20)26-24-7-4-6-22(24)23-5-2-3-8-25(23)29-26/h2-6,8-17,22,24,26,29H,7H2,1H3,(H,30,31)/b28-17-/t22-,24+,26+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide?
4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 423.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 51668656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).