azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone

C26H30N2O — CID 17238107

About azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone

azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone (PubChem CID 17238107) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
• PubChem CID: 17238107
• Molecular Formula: C26H30N2O
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.24
• IUPAC Name: azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone
• SMILES: Cc1ccc(C2Nc3c(C(=O)N4CCCCCC4)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C26H30N2O/c1-18-12-14-19(15-13-18)24-21-9-6-8-20(21)22-10-7-11-23(25(22)27-24)26(29)28-16-4-2-3-5-17-28/h6-8,10-15,20-21,24,27H,2-5,9,16-17H2,1H3
• InChIKey: OWFAOZCEMYJPQW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The IUPAC name of azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone (CID 17238107) is azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone.

What is the SMILES notation for azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The canonical SMILES for azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone is Cc1ccc(C2Nc3c(C(=O)N4CCCCCC4)cccc3C3C=CCC32)cc1.

What is the InChIKey of azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

The InChIKey is OWFAOZCEMYJPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O/c1-18-12-14-19(15-13-18)24-21-9-6-8-20(21)22-10-7-11-23(25(22)27-24)26(29)28-16-4-2-3-5-17-28/h6-8,10-15,20-21,24,27H,2-5,9,16-17H2,1H3.

What are the key properties of azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone?

azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone has a molecular weight of 386.54 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]methanone is sourced from PubChem (CID 17238107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).