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

C29H37N3O — CID 17238996

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

azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (PubChem CID 17238996) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
• PubChem CID: 17238996
• Molecular Formula: C29H37N3O
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.29
• IUPAC Name: azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
• SMILES: CCN(CC)c1ccc(C2Nc3ccc(C(=O)N4CCCCCC4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C29H37N3O/c1-3-31(4-2)23-15-12-21(13-16-23)28-25-11-9-10-24(25)26-20-22(14-17-27(26)30-28)29(33)32-18-7-5-6-8-19-32/h9-10,12-17,20,24-25,28,30H,3-8,11,18-19H2,1-2H3
• InChIKey: BQSBMDBCACSAQB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone?

The IUPAC name of azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone (CID 17238996) is azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone.

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

The canonical SMILES for azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is CCN(CC)c1ccc(C2Nc3ccc(C(=O)N4CCCCCC4)cc3C3C=CCC32)cc1.

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

The InChIKey is BQSBMDBCACSAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-3-31(4-2)23-15-12-21(13-16-23)28-25-11-9-10-24(25)26-20-22(14-17-27(26)30-28)29(33)32-18-7-5-6-8-19-32/h9-10,12-17,20,24-25,28,30H,3-8,11,18-19H2,1-2H3.

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

azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone has a molecular weight of 443.64 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone is sourced from PubChem (CID 17238996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).