N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C33H30N2O2 — CID 17241231

About N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17241231) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17241231
• Molecular Formula: C33H30N2O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.23
• IUPAC Name: N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2)c1ccccc1
• InChI: InChI=1S/C33H30N2O2/c1-35(25-13-6-3-7-14-25)33(36)24-19-20-30-29(21-24)26-16-10-17-27(26)32(34-30)28-15-8-9-18-31(28)37-22-23-11-4-2-5-12-23/h2-16,18-21,26-27,32,34H,17,22H2,1H3
• InChIKey: OFUCCVLYYMIXCK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17241231) is N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1OCc1ccccc1)N2)c1ccccc1.

What is the InChIKey of N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is OFUCCVLYYMIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2/c1-35(25-13-6-3-7-14-25)33(36)24-19-20-30-29(21-24)26-16-10-17-27(26)32(34-30)28-15-8-9-18-31(28)37-22-23-11-4-2-5-12-23/h2-16,18-21,26-27,32,34H,17,22H2,1H3.

What are the key properties of N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-phenyl-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17241231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).