azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone

C29H30N2O — CID 17240826

About azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone

azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone (PubChem CID 17240826) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone.

Molecular Properties

• Compound Name: azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone
• PubChem CID: 17240826
• Molecular Formula: C29H30N2O
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.24
• IUPAC Name: azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone
• SMILES: O=C(c1cccc2c1NC(c1ccc3ccccc3c1)C1CC=CC21)N1CCCCCC1
• InChI: InChI=1S/C29H30N2O/c32-29(31-17-5-1-2-6-18-31)26-14-8-13-25-23-11-7-12-24(23)27(30-28(25)26)22-16-15-20-9-3-4-10-21(20)19-22/h3-4,7-11,13-16,19,23-24,27,30H,1-2,5-6,12,17-18H2
• InChIKey: AEULOSWULRQMDK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	6.68
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-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone?

The IUPAC name of azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone (CID 17240826) is azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone.

What is the SMILES notation for azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone?

The canonical SMILES for azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone is O=C(c1cccc2c1NC(c1ccc3ccccc3c1)C1CC=CC21)N1CCCCCC1.

What is the InChIKey of azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone?

The InChIKey is AEULOSWULRQMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c32-29(31-17-5-1-2-6-18-31)26-14-8-13-25-23-11-7-12-24(23)27(30-28(25)26)22-16-15-20-9-3-4-10-21(20)19-22/h3-4,7-11,13-16,19,23-24,27,30H,1-2,5-6,12,17-18H2.

What are the key properties of azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone?

azepan-1-yl-(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone has a molecular weight of 422.57 g/mol, XLogP of 6.68, 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-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)methanone is sourced from PubChem (CID 17240826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).