[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C27H21N3O7 — CID 99734461

About [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 99734461) has the molecular formula C27H21N3O7 and a molecular weight of 499.48 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 99734461
• Molecular Formula: C27H21N3O7
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.14
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H21N3O7/c31-25(16-4-9-19(10-5-16)29(33)34)15-37-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(28-24)17-6-11-20(12-7-17)30(35)36/h1-2,4-14,21-22,26,28H,3,15H2/t21-,22+,26-/m1/s1
• InChIKey: UIUUKNPPJKXXOP-TVZXLZGTSA-N
• XLogP: 5.37
• TPSA: 141.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 99734461) is [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is UIUUKNPPJKXXOP-TVZXLZGTSA-N. The full InChI is InChI=1S/C27H21N3O7/c31-25(16-4-9-19(10-5-16)29(33)34)15-37-27(32)18-8-13-24-23(14-18)21-2-1-3-22(21)26(28-24)17-6-11-20(12-7-17)30(35)36/h1-2,4-14,21-22,26,28H,3,15H2/t21-,22+,26-/m1/s1.

What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 499.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 99734461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).