butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C23H24N2O4 — CID 6779698

About butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 6779698) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 6779698
• Molecular Formula: C23H24N2O4
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.17
• IUPAC Name: butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
• InChI: InChI=1S/C23H24N2O4/c1-2-3-13-29-23(26)16-9-12-21-20(14-16)18-5-4-6-19(18)22(24-21)15-7-10-17(11-8-15)25(27)28/h4-5,7-12,14,18-19,22,24H,2-3,6,13H2,1H3/t18-,19-,22-/m0/s1
• InChIKey: URLGHWPDUVWLJC-IPJJNNNSSA-N
• XLogP: 5.38
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 6779698) is butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

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

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

What is the InChIKey of butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is URLGHWPDUVWLJC-IPJJNNNSSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-3-13-29-23(26)16-9-12-21-20(14-16)18-5-4-6-19(18)22(24-21)15-7-10-17(11-8-15)25(27)28/h4-5,7-12,14,18-19,22,24H,2-3,6,13H2,1H3/t18-,19-,22-/m0/s1.

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

butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 6779698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).