(3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C24H20N2O2 — CID 11896752

About (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11896752) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 11896752
• Molecular Formula: C24H20N2O2
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.15
• IUPAC Name: (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc([C@H]2Nc3c(-c4ccccc4)cccc3[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C24H20N2O2/c27-26(28)18-14-12-17(13-15-18)23-21-10-5-9-20(21)22-11-4-8-19(24(22)25-23)16-6-2-1-3-7-16/h1-9,11-15,20-21,23,25H,10H2/t20-,21+,23+/m0/s1
• InChIKey: XQIMBJTYXYYFLI-QZNHQXDQSA-N
• XLogP: 6.09
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11896752) is (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc([C@H]2Nc3c(-c4ccccc4)cccc3[C@H]3C=CC[C@H]32)cc1.

What is the InChIKey of (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is XQIMBJTYXYYFLI-QZNHQXDQSA-N. The full InChI is InChI=1S/C24H20N2O2/c27-26(28)18-14-12-17(13-15-18)23-21-10-5-9-20(21)22-11-4-8-19(24(22)25-23)16-6-2-1-3-7-16/h1-9,11-15,20-21,23,25H,10H2/t20-,21+,23+/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 368.44 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11896752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).