[(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

C31H23Cl2N3O5S — CID 124774657

About [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

[(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (PubChem CID 124774657) has the molecular formula C31H23Cl2N3O5S and a molecular weight of 620.51 g/mol. Its IUPAC name is [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• PubChem CID: 124774657
• Molecular Formula: C31H23Cl2N3O5S
• Molecular Weight: 620.51 g/mol
• Exact Mass: 619.07
• IUPAC Name: [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
• InChI: InChI=1S/C31H23Cl2N3O5S/c32-19-14-21-27-22(16-26(28(27)33)42-25-12-5-4-11-24(25)36(40)41)29(18-9-6-10-20(13-18)35(38)39)34-30(21)23(15-19)31(37)17-7-2-1-3-8-17/h1-15,22,26-29,34H,16H2/t22-,26+,27-,28-,29-/m1/s1
• InChIKey: JUUAYDGPGAMICQ-DNQXJSMESA-N
• XLogP: 8.43
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The IUPAC name of [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (CID 124774657) is [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

What is the SMILES notation for [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The canonical SMILES for [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21.

What is the InChIKey of [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The InChIKey is JUUAYDGPGAMICQ-DNQXJSMESA-N. The full InChI is InChI=1S/C31H23Cl2N3O5S/c32-19-14-21-27-22(16-26(28(27)33)42-25-12-5-4-11-24(25)36(40)41)29(18-9-6-10-20(13-18)35(38)39)34-30(21)23(15-19)31(37)17-7-2-1-3-8-17/h1-15,22,26-29,34H,16H2/t22-,26+,27-,28-,29-/m1/s1.

What are the key properties of [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

[(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone has a molecular weight of 620.51 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,4S,9bS)-1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 124774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).