[4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C34H30N2O4 — CID 100823124

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

[4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 100823124) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 100823124
• Molecular Formula: C34H30N2O4
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.22
• IUPAC Name: [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1
• InChI: InChI=1S/C34H30N2O4/c1-34(2,24-7-4-3-5-8-24)25-14-18-27(19-15-25)40-33(37)23-13-20-31-30(21-23)28-9-6-10-29(28)32(35-31)22-11-16-26(17-12-22)36(38)39/h3-9,11-21,28-29,32,35H,10H2,1-2H3/t28-,29-,32-/m1/s1
• InChIKey: YCJJYVRHQNLDFK-MZMMNKLXSA-N
• XLogP: 7.97
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	7.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 100823124) is [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

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

The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1.

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

The InChIKey is YCJJYVRHQNLDFK-MZMMNKLXSA-N. The full InChI is InChI=1S/C34H30N2O4/c1-34(2,24-7-4-3-5-8-24)25-14-18-27(19-15-25)40-33(37)23-13-20-31-30(21-23)28-9-6-10-29(28)32(35-31)22-11-16-26(17-12-22)36(38)39/h3-9,11-21,28-29,32,35H,10H2,1-2H3/t28-,29-,32-/m1/s1.

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

[4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-phenylpropan-2-yl)phenyl] (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 100823124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).