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

C22H23ClN2O — CID 17238661

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

N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide (PubChem CID 17238661) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
• PubChem CID: 17238661
• Molecular Formula: C22H23ClN2O
• Molecular Weight: 366.89 g/mol
• Exact Mass: 366.15
• IUPAC Name: N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
• SMILES: CCCC(=O)Nc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2
• InChI: InChI=1S/C22H23ClN2O/c1-2-5-21(26)24-16-10-11-20-19(13-16)17-8-4-9-18(17)22(25-20)14-6-3-7-15(23)12-14/h3-4,6-8,10-13,17-18,22,25H,2,5,9H2,1H3,(H,24,26)
• InChIKey: XJVKQKMZADELSL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.89
LogP ≤ 5	5.91
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]butanamide?

The IUPAC name of N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide (CID 17238661) is N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide.

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

The canonical SMILES for N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide is CCCC(=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]butanamide?

The InChIKey is XJVKQKMZADELSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c1-2-5-21(26)24-16-10-11-20-19(13-16)17-8-4-9-18(17)22(25-20)14-6-3-7-15(23)12-14/h3-4,6-8,10-13,17-18,22,25H,2,5,9H2,1H3,(H,24,26).

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

N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide has a molecular weight of 366.89 g/mol, XLogP of 5.91, 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]butanamide is sourced from PubChem (CID 17238661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).