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

C26H24BrNS — CID 126167191

IUPAC(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C26H24BrNS/c1-17-14-18(16-29-21-6-3-2-4-7-21)15-24-22-8-5-9-23(22)26(28-25(17)24)19-10-12-20(27)13-11-19/h2-8,10-15,22-23,26,28H,9,16H2,1H3/t22-,23+,26-/m1/s1
InChIKeyXWWJYYYLFBIJJM-MVERNJQCSA-N
MW462.46 g/mol
LogP7.88
Rot. Bonds4

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

(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126167191) has the molecular formula C26H24BrNS and a molecular weight of 462.46 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126167191
Molecular FormulaC26H24BrNS
Molecular Weight462.46 g/mol
Exact Mass461.08
IUPAC Name(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C26H24BrNS/c1-17-14-18(16-29-21-6-3-2-4-7-21)15-24-22-8-5-9-23(22)26(28-25(17)24)19-10-12-20(27)13-11-19/h2-8,10-15,22-23,26,28H,9,16H2,1H3/t22-,23+,26-/m1/s1
InChIKeyXWWJYYYLFBIJJM-MVERNJQCSA-N
XLogP7.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164162
2-[(3aR,4S,9bS)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126160809
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166014
(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126176598
4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3704633
6,8-dimethyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239027
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180951
(3aS,4S,9bS)-6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655795
6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244212
(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173839
(3aS,4R,9bS)-8-chloro-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164240
(3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7114490

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126167191) is (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(CSc2ccccc2)cc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is XWWJYYYLFBIJJM-MVERNJQCSA-N. The full InChI is InChI=1S/C26H24BrNS/c1-17-14-18(16-29-21-6-3-2-4-7-21)15-24-22-8-5-9-23(22)26(28-25(17)24)19-10-12-20(27)13-11-19/h2-8,10-15,22-23,26,28H,9,16H2,1H3/t22-,23+,26-/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 462.46 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126167191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).