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

C18H15Cl2NO — CID 11891657

IUPAC(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESOc1ccc(Cl)c2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C18H15Cl2NO/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(20)8-9-15(22)18(16)21-17/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17+/m0/s1
InChIKeyHBESOAZVTUCMGT-GDZNZVCISA-N
MW332.23 g/mol
LogP5.53
Rot. Bonds1

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

(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 11891657) has the molecular formula C18H15Cl2NO and a molecular weight of 332.23 g/mol. Its IUPAC name is (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID11891657
Molecular FormulaC18H15Cl2NO
Molecular Weight332.23 g/mol
Exact Mass331.05
IUPAC Name(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESOc1ccc(Cl)c2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C18H15Cl2NO/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(20)8-9-15(22)18(16)21-17/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17+/m0/s1
InChIKeyHBESOAZVTUCMGT-GDZNZVCISA-N
XLogP5.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.23
LogP ≤ 55.53
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

(3aS,4R,9bS)-9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 6595617
9-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 2921349
1-[(3aR,4R,9bS)-4-(4-chlorophenyl)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-9-yl]ethanone
CID 1417604
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397
9-chloro-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243839
9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239102
4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7022214
(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40722914
methyl 4-[(3aR,4R,9bR)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 26478711
(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797623
(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612
(3aR,4R,9bS)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899081

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 11891657) is (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is Oc1ccc(Cl)c2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is HBESOAZVTUCMGT-GDZNZVCISA-N. The full InChI is InChI=1S/C18H15Cl2NO/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(20)8-9-15(22)18(16)21-17/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17+/m0/s1.
What are the key properties of (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
(3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 332.23 g/mol, XLogP of 5.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-9-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 11891657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).