N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C27H28N2O — CID 17240880

About N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17240880) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17240880
• Molecular Formula: C27H28N2O
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.22
• IUPAC Name: N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2
• InChI: InChI=1S/C27H28N2O/c1-2-3-15-28-27(30)21-13-14-25-24(17-21)22-9-6-10-23(22)26(29-25)20-12-11-18-7-4-5-8-19(18)16-20/h4-9,11-14,16-17,22-23,26,29H,2-3,10,15H2,1H3,(H,28,30)
• InChIKey: CRYAJJWDHUBEGO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17240880) is N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCCCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2.

What is the InChIKey of N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is CRYAJJWDHUBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-2-3-15-28-27(30)21-13-14-25-24(17-21)22-9-6-10-23(22)26(29-25)20-12-11-18-7-4-5-8-19(18)16-20/h4-9,11-14,16-17,22-23,26,29H,2-3,10,15H2,1H3,(H,28,30).

What are the key properties of N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 396.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17240880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).