(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C18H15BrClNO — CID 6595617

IUPAC(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESOc1ccc(Br)c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C18H15BrClNO/c19-14-8-9-15(22)18-16(14)12-2-1-3-13(12)17(21-18)10-4-6-11(20)7-5-10/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17-/m0/s1
InChIKeyPCMJPORDPBGSHV-DCGLDWPTSA-N
MW376.68 g/mol
LogP5.63
Rot. Bonds1

About (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 6595617) has the molecular formula C18H15BrClNO and a molecular weight of 376.68 g/mol. Its IUPAC name is (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID6595617
Molecular FormulaC18H15BrClNO
Molecular Weight376.68 g/mol
Exact Mass375.00
IUPAC Name(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESOc1ccc(Br)c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C18H15BrClNO/c19-14-8-9-15(22)18-16(14)12-2-1-3-13(12)17(21-18)10-4-6-11(20)7-5-10/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17-/m0/s1
InChIKeyPCMJPORDPBGSHV-DCGLDWPTSA-N
XLogP5.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 2921349
(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 11891657
1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone
CID 1417604
(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11899839
(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40722914
(3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677787
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239337
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
(3aR,4R,9bS)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 6595617) is (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is Oc1ccc(Br)c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is PCMJPORDPBGSHV-DCGLDWPTSA-N. The full InChI is InChI=1S/C18H15BrClNO/c19-14-8-9-15(22)18-16(14)12-2-1-3-13(12)17(21-18)10-4-6-11(20)7-5-10/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17-/m0/s1.
What are the key properties of (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 376.68 g/mol, XLogP of 5.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 6595617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).