(1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

C26H28ClN3O5S — CID 100879078

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

(1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 100879078) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• PubChem CID: 100879078
• Molecular Formula: C26H28ClN3O5S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.14
• IUPAC Name: (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• SMILES: C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)O)N2
• InChI: InChI=1S/C26H28ClN3O5S/c1-14-6-4-5-11-29(14)25(31)15-9-10-18-16(12-15)22-17(24(28-18)26(32)33)13-21(23(22)27)36-20-8-3-2-7-19(20)30(34)35/h2-3,7-10,12,14,17,21-24,28H,4-6,11,13H2,1H3,(H,32,33)/t14-,17-,21-,22+,23-,24-/m1/s1
• InChIKey: CNUOJWXPQWZPJF-BXABTIEQSA-N
• XLogP: 5.36
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The IUPAC name of (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (CID 100879078) is (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

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

The canonical SMILES for (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)O)N2.

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

The InChIKey is CNUOJWXPQWZPJF-BXABTIEQSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-14-6-4-5-11-29(14)25(31)15-9-10-18-16(12-15)22-17(24(28-18)26(32)33)13-21(23(22)27)36-20-8-3-2-7-19(20)30(34)35/h2-3,7-10,12,14,17,21-24,28H,4-6,11,13H2,1H3,(H,32,33)/t14-,17-,21-,22+,23-,24-/m1/s1.

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

(1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 530.05 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 100879078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).