(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C25H20ClN3O3 — CID 30050150

About (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 30050150) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 30050150
• Molecular Formula: C25H20ClN3O3
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.12
• IUPAC Name: (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C25H20ClN3O3/c26-17-7-4-15(5-8-17)24-21-3-1-2-20(21)22-14-16(6-13-23(22)28-24)25(30)27-18-9-11-19(12-10-18)29(31)32/h1-2,4-14,20-21,24,28H,3H2,(H,27,30)/t20-,21-,24-/m1/s1
• InChIKey: XKVSHNLQIOZNHH-PQNGQFLHSA-N
• XLogP: 6.33
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 30050150) is (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2.

What is the InChIKey of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is XKVSHNLQIOZNHH-PQNGQFLHSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c26-17-7-4-15(5-8-17)24-21-3-1-2-20(21)22-14-16(6-13-23(22)28-24)25(30)27-18-9-11-19(12-10-18)29(31)32/h1-2,4-14,20-21,24,28H,3H2,(H,27,30)/t20-,21-,24-/m1/s1.

What are the key properties of (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 30050150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).