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

C18H16ClNO — CID 135069858

IUPAC(3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESOc1ccc(Cl)c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C18H16ClNO/c19-14-9-10-15(21)18-16(14)12-7-4-8-13(12)17(20-18)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,20-21H,8H2/t12-,13+,17+/m0/s1
InChIKeyWOJCOIHSGAGEBF-OGHNNQOOSA-N
MW297.79 g/mol
LogP4.87
Rot. Bonds1

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

(3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 135069858) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name(3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID135069858
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name(3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESOc1ccc(Cl)c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C18H16ClNO/c19-14-9-10-15(21)18-16(14)12-7-4-8-13(12)17(20-18)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,20-21H,8H2/t12-,13+,17+/m0/s1
InChIKeyWOJCOIHSGAGEBF-OGHNNQOOSA-N
XLogP4.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 135069858) is (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is Oc1ccc(Cl)c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is WOJCOIHSGAGEBF-OGHNNQOOSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-14-9-10-15(21)18-16(14)12-7-4-8-13(12)17(20-18)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,20-21H,8H2/t12-,13+,17+/m0/s1.
What are the key properties of (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
(3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 297.79 g/mol, XLogP of 4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-9-chloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 135069858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).