N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide

C31H27N3O2 — CID 40905961

About N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 40905961) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
• PubChem CID: 40905961
• Molecular Formula: C31H27N3O2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.21
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
• SMILES: C/C(=N/NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C31H27N3O2/c1-19(33-34-31(36)27-17-22-10-5-6-11-23(22)18-29(27)35)21-14-15-28-26(16-21)24-12-7-13-25(24)30(32-28)20-8-3-2-4-9-20/h2-12,14-18,24-25,30,32,35H,13H2,1H3,(H,34,36)/b33-19-/t24-,25+,30+/m1/s1
• InChIKey: TVKWLAPEUOAAHY-XDCSVYQZSA-N
• XLogP: 6.53
• TPSA: 73.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'hzone_acyl_naphthol(22)', '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 N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide?

The IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 40905961) is N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide is C/C(=N/NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide?

The InChIKey is TVKWLAPEUOAAHY-XDCSVYQZSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-19(33-34-31(36)27-17-22-10-5-6-11-23(22)18-29(27)35)21-14-15-28-26(16-21)24-12-7-13-25(24)30(32-28)20-8-3-2-4-9-20/h2-12,14-18,24-25,30,32,35H,13H2,1H3,(H,34,36)/b33-19-/t24-,25+,30+/m1/s1.

What are the key properties of N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide?

N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 40905961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).