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

C25H21ClN2O — CID 17238674

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

N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (PubChem CID 17238674) has the molecular formula C25H21ClN2O and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• PubChem CID: 17238674
• Molecular Formula: C25H21ClN2O
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.13
• IUPAC Name: N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
• SMILES: O=C(Nc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2)c1ccccc1
• InChI: InChI=1S/C25H21ClN2O/c26-18-9-4-8-17(14-18)24-21-11-5-10-20(21)22-15-19(12-13-23(22)28-24)27-25(29)16-6-2-1-3-7-16/h1-10,12-15,20-21,24,28H,11H2,(H,27,29)
• InChIKey: XYIFMKIQLRZNLB-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	6.42
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]benzamide?

The IUPAC name of N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide (CID 17238674) is N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide.

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

The canonical SMILES for N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide is O=C(Nc1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1)N2)c1ccccc1.

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

The InChIKey is XYIFMKIQLRZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O/c26-18-9-4-8-17(14-18)24-21-11-5-10-20(21)22-15-19(12-13-23(22)28-24)27-25(29)16-6-2-1-3-7-16/h1-10,12-15,20-21,24,28H,11H2,(H,27,29).

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

N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 6.42, 3 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]benzamide is sourced from PubChem (CID 17238674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).