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

C25H27N3O3 — CID 7371218

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

[(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone (PubChem CID 7371218) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone
• PubChem CID: 7371218
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone
• SMILES: O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1
• InChI: InChI=1S/C25H27N3O3/c29-25(27-13-3-1-2-4-14-27)18-11-12-23-22(16-18)20-9-6-10-21(20)24(26-23)17-7-5-8-19(15-17)28(30)31/h5-9,11-12,15-16,20-21,24,26H,1-4,10,13-14H2/t20-,21-,24+/m1/s1
• InChIKey: WELPSTDHUUCDBA-LGVFNWMJSA-N
• XLogP: 5.44
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone?

The IUPAC name of [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone (CID 7371218) is [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone.

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

The canonical SMILES for [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone is O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1.

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

The InChIKey is WELPSTDHUUCDBA-LGVFNWMJSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25(27-13-3-1-2-4-14-27)18-11-12-23-22(16-18)20-9-6-10-21(20)24(26-23)17-7-5-8-19(15-17)28(30)31/h5-9,11-12,15-16,20-21,24,26H,1-4,10,13-14H2/t20-,21-,24+/m1/s1.

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

[(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone has a molecular weight of 417.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(azepan-1-yl)methanone is sourced from PubChem (CID 7371218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).