4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide

C26H23N3O — CID 7638630

About 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide

4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide (PubChem CID 7638630) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide
• PubChem CID: 7638630
• Molecular Formula: C26H23N3O
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.18
• IUPAC Name: 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccccc1)c1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@H]23)cc1
• InChI: InChI=1S/C26H23N3O/c30-26(29-27-17-18-7-2-1-3-8-18)20-15-13-19(14-16-20)25-23-11-6-10-21(23)22-9-4-5-12-24(22)28-25/h1-10,12-17,21,23,25,28H,11H2,(H,29,30)/b27-17-/t21-,23-,25+/m0/s1
• InChIKey: HIDQBNZHKOCEDW-XBGQLIHXSA-N
• XLogP: 5.28
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide?

The IUPAC name of 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide (CID 7638630) is 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide.

What is the SMILES notation for 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide?

The canonical SMILES for 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide is O=C(N/N=C\c1ccccc1)c1ccc([C@H]2Nc3ccccc3[C@@H]3C=CC[C@H]23)cc1.

What is the InChIKey of 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide?

The InChIKey is HIDQBNZHKOCEDW-XBGQLIHXSA-N. The full InChI is InChI=1S/C26H23N3O/c30-26(29-27-17-18-7-2-1-3-8-18)20-15-13-19(14-16-20)25-23-11-6-10-21(23)22-9-4-5-12-24(22)28-25/h1-10,12-17,21,23,25,28H,11H2,(H,29,30)/b27-17-/t21-,23-,25+/m0/s1.

What are the key properties of 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide?

4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide has a molecular weight of 393.49 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide is sourced from PubChem (CID 7638630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).