(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H23ClN2O2S — CID 126166014

IUPAC(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C26H23ClN2O2S/c1-16-12-17(15-32-19-6-3-2-4-7-19)13-22-20-8-5-9-21(20)26(28-25(16)22)18-10-11-23(27)24(14-18)29(30)31/h2-8,10-14,20-21,26,28H,9,15H2,1H3/t20-,21-,26+/m0/s1
InChIKeyWURDGOFPKYIEKI-ISJBWFOZSA-N
MW463.00 g/mol
LogP7.68
Rot. Bonds5

About (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126166014) has the molecular formula C26H23ClN2O2S and a molecular weight of 463.00 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126166014
Molecular FormulaC26H23ClN2O2S
Molecular Weight463.00 g/mol
Exact Mass462.12
IUPAC Name(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C26H23ClN2O2S/c1-16-12-17(15-32-19-6-3-2-4-7-19)13-22-20-8-5-9-21(20)26(28-25(16)22)18-10-11-23(27)24(14-18)29(30)31/h2-8,10-14,20-21,26,28H,9,15H2,1H3/t20-,21-,26+/m0/s1
InChIKeyWURDGOFPKYIEKI-ISJBWFOZSA-N
XLogP7.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126176598
(3aR,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164162
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655748
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655787
(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167191
(3aS,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656441
6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240124
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123370
(3aS,4R,9bS)-6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100240
2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160809
(3aS,4R,9bS)-6,7-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100400
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126166014) is (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WURDGOFPKYIEKI-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H23ClN2O2S/c1-16-12-17(15-32-19-6-3-2-4-7-19)13-22-20-8-5-9-21(20)26(28-25(16)22)18-10-11-23(27)24(14-18)29(30)31/h2-8,10-14,20-21,26,28H,9,15H2,1H3/t20-,21-,26+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 463.00 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126166014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).