1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone

C30H25ClN2O3S — CID 100876668

About 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone

1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 100876668) has the molecular formula C30H25ClN2O3S and a molecular weight of 529.06 g/mol. Its IUPAC name is 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
• PubChem CID: 100876668
• Molecular Formula: C30H25ClN2O3S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.13
• IUPAC Name: 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc3ccccc13)N2
• InChI: InChI=1S/C30H25ClN2O3S/c1-17(34)19-13-14-24-22(15-19)28-23(30(32-24)21-10-6-8-18-7-2-3-9-20(18)21)16-27(29(28)31)37-26-12-5-4-11-25(26)33(35)36/h2-15,23,27-30,32H,16H2,1H3/t23-,27-,28+,29-,30-/m1/s1
• InChIKey: HATBGVIBXSBWJO-VLYBHXKQSA-N
• XLogP: 7.99
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone?

The IUPAC name of 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone (CID 100876668) is 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone.

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

The canonical SMILES for 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1cccc3ccccc13)N2.

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

The InChIKey is HATBGVIBXSBWJO-VLYBHXKQSA-N. The full InChI is InChI=1S/C30H25ClN2O3S/c1-17(34)19-13-14-24-22(15-19)28-23(30(32-24)21-10-6-8-18-7-2-3-9-20(18)21)16-27(29(28)31)37-26-12-5-4-11-25(26)33(35)36/h2-15,23,27-30,32H,16H2,1H3/t23-,27-,28+,29-,30-/m1/s1.

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

1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 529.06 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 100876668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).