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

C27H23NO4 — CID 1326507

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

(2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 1326507) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 1326507
• Molecular Formula: C27H23NO4
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.16
• IUPAC Name: (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C27H23NO4/c1-31-27(30)21-10-5-6-13-24(21)32-26(29)18-14-15-23-22(16-18)19-11-7-12-20(19)25(28-23)17-8-3-2-4-9-17/h2-11,13-16,19-20,25,28H,12H2,1H3/t19-,20+,25-/m1/s1
• InChIKey: QMJYALQHUQUUHD-OHUGHZGNSA-N
• XLogP: 5.52
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	5.52
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 1326507) is (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

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

The canonical SMILES for (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2.

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

The InChIKey is QMJYALQHUQUUHD-OHUGHZGNSA-N. The full InChI is InChI=1S/C27H23NO4/c1-31-27(30)21-10-5-6-13-24(21)32-26(29)18-14-15-23-22(16-18)19-11-7-12-20(19)25(28-23)17-8-3-2-4-9-17/h2-11,13-16,19-20,25,28H,12H2,1H3/t19-,20+,25-/m1/s1.

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

(2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxycarbonylphenyl) (3aS,4S,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 1326507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).