(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H20Cl2N2O2S — CID 98174057

IUPAC(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@H](c3cc(Cl)ccc3N[C@H]2c2ccccc2)[C@H]1Cl
InChIInChI=1S/C24H20Cl2N2O2S/c25-15-10-11-18-16(12-15)22-17(24(27-18)14-6-2-1-3-7-14)13-21(23(22)26)31-20-9-5-4-8-19(20)28(29)30/h1-12,17,21-24,27H,13H2/t17-,21+,22-,23-,24-/m0/s1
InChIKeyXZHNHHBEPYCAEN-DHMZULSFSA-N
MW471.41 g/mol
LogP7.29
Rot. Bonds4

About (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 98174057) has the molecular formula C24H20Cl2N2O2S and a molecular weight of 471.41 g/mol. Its IUPAC name is (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
PubChem CID98174057
Molecular FormulaC24H20Cl2N2O2S
Molecular Weight471.41 g/mol
Exact Mass470.06
IUPAC Name(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@H](c3cc(Cl)ccc3N[C@H]2c2ccccc2)[C@H]1Cl
InChIInChI=1S/C24H20Cl2N2O2S/c25-15-10-11-18-16(12-15)22-17(24(27-18)14-6-2-1-3-7-14)13-21(23(22)26)31-20-9-5-4-8-19(20)28(29)30/h1-12,17,21-24,27H,13H2/t17-,21+,22-,23-,24-/m0/s1
InChIKeyXZHNHHBEPYCAEN-DHMZULSFSA-N
XLogP7.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3121356
(1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 51451332
1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3115073
4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3124353
(1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98342886
(1R,2R,3aS,4R,9bS)-4-(2-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98342794
(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98172829
(1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
CID 124766873
(1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
CID 11920124
(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 100878634
(1S,2R,3aS,4S,9bR)-1-chloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98546458
1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
CID 98342671

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The IUPAC name of (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 98174057) is (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.
What is the SMILES notation for (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The canonical SMILES for (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@H](c3cc(Cl)ccc3N[C@H]2c2ccccc2)[C@H]1Cl.
What is the InChIKey of (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The InChIKey is XZHNHHBEPYCAEN-DHMZULSFSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2S/c25-15-10-11-18-16(12-15)22-17(24(27-18)14-6-2-1-3-7-14)13-21(23(22)26)31-20-9-5-4-8-19(20)28(29)30/h1-12,17,21-24,27H,13H2/t17-,21+,22-,23-,24-/m0/s1.
What are the key properties of (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 471.41 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 98174057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).