(1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C25H21ClIN3O4S — CID 99649657

About (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 99649657) has the molecular formula C25H21ClIN3O4S and a molecular weight of 621.88 g/mol. Its IUPAC name is (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 99649657
• Molecular Formula: C25H21ClIN3O4S
• Molecular Weight: 621.88 g/mol
• Exact Mass: 621.00
• IUPAC Name: (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: Cc1cc(I)cc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
• InChI: InChI=1S/C25H21ClIN3O4S/c1-13-10-15(27)11-17-22-18(25(28-24(13)17)14-6-8-16(9-7-14)29(31)32)12-21(23(22)26)35-20-5-3-2-4-19(20)30(33)34/h2-11,18,21-23,25,28H,12H2,1H3/t18-,21-,22-,23-,25+/m1/s1
• InChIKey: MQUWKNXIIOYLCQ-LPVRMUPLSA-N
• XLogP: 7.45
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.88
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 99649657) is (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is Cc1cc(I)cc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21.

What is the InChIKey of (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is MQUWKNXIIOYLCQ-LPVRMUPLSA-N. The full InChI is InChI=1S/C25H21ClIN3O4S/c1-13-10-15(27)11-17-22-18(25(28-24(13)17)14-6-8-16(9-7-14)29(31)32)12-21(23(22)26)35-20-5-3-2-4-19(20)30(33)34/h2-11,18,21-23,25,28H,12H2,1H3/t18-,21-,22-,23-,25+/m1/s1.

What are the key properties of (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

(1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 621.88 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 99649657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).