[(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

C29H27BrClN3O4S — CID 124722608

About [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

[(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone (PubChem CID 124722608) has the molecular formula C29H27BrClN3O4S and a molecular weight of 628.98 g/mol. Its IUPAC name is [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 124722608
• Molecular Formula: C29H27BrClN3O4S
• Molecular Weight: 628.98 g/mol
• Exact Mass: 627.06
• IUPAC Name: [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21)N1CCOCC1
• InChI: InChI=1S/C29H27BrClN3O4S/c30-18-10-8-17(9-11-18)27-21-16-24(39-23-7-2-1-6-22(23)34(36)37)26(31)25(21)19-4-3-5-20(28(19)32-27)29(35)33-12-14-38-15-13-33/h1-11,21,24-27,32H,12-16H2/t21-,24+,25-,26-,27-/m1/s1
• InChIKey: RPKFLXZAMGAPFG-YWAOTASRSA-N
• XLogP: 6.87
• TPSA: 84.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.98
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone (CID 124722608) is [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone is O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21)N1CCOCC1.

What is the InChIKey of [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is RPKFLXZAMGAPFG-YWAOTASRSA-N. The full InChI is InChI=1S/C29H27BrClN3O4S/c30-18-10-8-17(9-11-18)27-21-16-24(39-23-7-2-1-6-22(23)34(36)37)26(31)25(21)19-4-3-5-20(28(19)32-27)29(35)33-12-14-38-15-13-33/h1-11,21,24-27,32H,12-16H2/t21-,24+,25-,26-,27-/m1/s1.

What are the key properties of [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

[(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 628.98 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 124722608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).