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

C24H28N2O — CID 17242111

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

N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17242111) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17242111
• Molecular Formula: C24H28N2O
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.22
• IUPAC Name: N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CCCCNC(=O)c1cccc2c1NC(c1cccc(C)c1)C1CC=CC21
• InChI: InChI=1S/C24H28N2O/c1-3-4-14-25-24(27)21-13-7-12-20-18-10-6-11-19(18)22(26-23(20)21)17-9-5-8-16(2)15-17/h5-10,12-13,15,18-19,22,26H,3-4,11,14H2,1-2H3,(H,25,27)
• InChIKey: QIPILNLZMHYEAL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	5.35
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-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17242111) is N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCCCNC(=O)c1cccc2c1NC(c1cccc(C)c1)C1CC=CC21.

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

The InChIKey is QIPILNLZMHYEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-3-4-14-25-24(27)21-13-7-12-20-18-10-6-11-19(18)22(26-23(20)21)17-9-5-8-16(2)15-17/h5-10,12-13,15,18-19,22,26H,3-4,11,14H2,1-2H3,(H,25,27).

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

N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).