N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide

C23H25ClN2O — CID 17238652

About N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide

N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide (PubChem CID 17238652) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide
• PubChem CID: 17238652
• Molecular Formula: C23H25ClN2O
• Molecular Weight: 380.92 g/mol
• Exact Mass: 380.17
• IUPAC Name: N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2
• InChI: InChI=1S/C23H25ClN2O/c1-14(2)11-22(27)25-17-9-10-21-20(13-17)18-7-4-8-19(18)23(26-21)15-5-3-6-16(24)12-15/h3-7,9-10,12-14,18-19,23,26H,8,11H2,1-2H3,(H,25,27)
• InChIKey: ICELWNKQWWCAEN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.92
LogP ≤ 5	6.15
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide?

The IUPAC name of N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide (CID 17238652) is N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide.

What is the SMILES notation for N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide?

The canonical SMILES for N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2.

What is the InChIKey of N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide?

The InChIKey is ICELWNKQWWCAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-14(2)11-22(27)25-17-9-10-21-20(13-17)18-7-4-8-19(18)23(26-21)15-5-3-6-16(24)12-15/h3-7,9-10,12-14,18-19,23,26H,8,11H2,1-2H3,(H,25,27).

What are the key properties of N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide?

N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide has a molecular weight of 380.92 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-methylbutanamide is sourced from PubChem (CID 17238652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).