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

C26H24N4O — CID 7410473

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

N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]pyridine-3-carboxamide (PubChem CID 7410473) has the molecular formula C26H24N4O and a molecular weight of 408.51 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]pyridine-3-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]pyridine-3-carboxamide
• PubChem CID: 7410473
• Molecular Formula: C26H24N4O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.20
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]pyridine-3-carboxamide
• SMILES: C/C(=N/NC(=O)c1cccnc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C26H24N4O/c1-17(29-30-26(31)20-9-6-14-27-16-20)19-12-13-24-23(15-19)21-10-5-11-22(21)25(28-24)18-7-3-2-4-8-18/h2-10,12-16,21-22,25,28H,11H2,1H3,(H,30,31)/b29-17-/t21-,22+,25+/m1/s1
• InChIKey: SJSDAHHZYJBBPN-FKYCONGHSA-N
• XLogP: 5.06
• TPSA: 66.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]pyridine-3-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]pyridine-3-carboxamide (CID 7410473) is N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]pyridine-3-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]pyridine-3-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]pyridine-3-carboxamide is C/C(=N/NC(=O)c1cccnc1)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]pyridine-3-carboxamide?

The InChIKey is SJSDAHHZYJBBPN-FKYCONGHSA-N. The full InChI is InChI=1S/C26H24N4O/c1-17(29-30-26(31)20-9-6-14-27-16-20)19-12-13-24-23(15-19)21-10-5-11-22(21)25(28-24)18-7-3-2-4-8-18/h2-10,12-16,21-22,25,28H,11H2,1H3,(H,30,31)/b29-17-/t21-,22+,25+/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]pyridine-3-carboxamide?

N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]pyridine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 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]pyridine-3-carboxamide is sourced from PubChem (CID 7410473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).