(2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate

C33H26BrClN2O6S — CID 100863026

About (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate

(2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 100863026) has the molecular formula C33H26BrClN2O6S and a molecular weight of 694.00 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 100863026
• Molecular Formula: C33H26BrClN2O6S
• Molecular Weight: 694.00 g/mol
• Exact Mass: 692.04
• IUPAC Name: (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C33H26BrClN2O6S/c1-42-33(39)21-6-2-4-8-26(21)43-32(38)19-12-15-24-22(16-19)29-23(31(36-24)18-10-13-20(34)14-11-18)17-28(30(29)35)44-27-9-5-3-7-25(27)37(40)41/h2-16,23,28-31,36H,17H2,1H3/t23-,28-,29+,30-,31-/m1/s1
• InChIKey: ITEUNMLJIJCQRD-SGNWYVHDSA-N
• XLogP: 8.40
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.00
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate (CID 100863026) is (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccc(Br)cc1)N2.

What is the InChIKey of (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is ITEUNMLJIJCQRD-SGNWYVHDSA-N. The full InChI is InChI=1S/C33H26BrClN2O6S/c1-42-33(39)21-6-2-4-8-26(21)43-32(38)19-12-15-24-22(16-19)29-23(31(36-24)18-10-13-20(34)14-11-18)17-28(30(29)35)44-27-9-5-3-7-25(27)37(40)41/h2-16,23,28-31,36H,17H2,1H3/t23-,28-,29+,30-,31-/m1/s1.

What are the key properties of (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

(2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 694.00 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxycarbonylphenyl) (1S,2R,3aR,4S,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 100863026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).