azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

C26H30N2O — CID 17242129

About azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone

azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (PubChem CID 17242129) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
• PubChem CID: 17242129
• Molecular Formula: C26H30N2O
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.24
• IUPAC Name: azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
• SMILES: Cc1cccc(C2Nc3ccc(C(=O)N4CCCCCC4)cc3C3C=CCC32)c1
• InChI: InChI=1S/C26H30N2O/c1-18-8-6-9-19(16-18)25-22-11-7-10-21(22)23-17-20(12-13-24(23)27-25)26(29)28-14-4-2-3-5-15-28/h6-10,12-13,16-17,21-22,25,27H,2-5,11,14-15H2,1H3
• InChIKey: RTAWRTFWYIVWRL-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-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

The IUPAC name of azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (CID 17242129) is azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

What is the SMILES notation for azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

The canonical SMILES for azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is Cc1cccc(C2Nc3ccc(C(=O)N4CCCCCC4)cc3C3C=CCC32)c1.

What is the InChIKey of azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

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

What are the key properties of azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

azepan-1-yl-[4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-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-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is sourced from PubChem (CID 17242129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).