N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C38H33N3O2 — CID 17241166

About N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17241166) has the molecular formula C38H33N3O2 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17241166
• Molecular Formula: C38H33N3O2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21
• InChI: InChI=1S/C38H33N3O2/c42-38(40-29-23-21-28(22-24-29)39-27-13-5-2-6-14-27)34-19-10-18-32-30-16-9-17-31(30)36(41-37(32)34)33-15-7-8-20-35(33)43-25-26-11-3-1-4-12-26/h1-16,18-24,30-31,36,39,41H,17,25H2,(H,40,42)
• InChIKey: HCUYNXPFISYJGK-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	9.09
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17241166) is N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21.

What is the InChIKey of N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is HCUYNXPFISYJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O2/c42-38(40-29-23-21-28(22-24-29)39-27-13-5-2-6-14-27)34-19-10-18-32-30-16-9-17-31(30)36(41-37(32)34)33-15-7-8-20-35(33)43-25-26-11-3-1-4-12-26/h1-16,18-24,30-31,36,39,41H,17,25H2,(H,40,42).

What are the key properties of N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 9.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-anilinophenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17241166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).