4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile

C20H18N2O — CID 7305157

IUPAC4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile
SMILESCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C#N)cc1)N2
InChIInChI=1S/C20H18N2O/c1-23-15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)14-7-5-13(12-21)6-8-14/h2-3,5-11,16-17,20,22H,4H2,1H3/t16-,17-,20-/m0/s1
InChIKeyBGBZOKOFRIRTMX-ZWOKBUDYSA-N
MW302.38 g/mol
LogP4.39
Rot. Bonds2

About 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile

4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile (PubChem CID 7305157) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile
PubChem CID7305157
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile
SMILESCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C#N)cc1)N2
InChIInChI=1S/C20H18N2O/c1-23-15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)14-7-5-13(12-21)6-8-14/h2-3,5-11,16-17,20,22H,4H2,1H3/t16-,17-,20-/m0/s1
InChIKeyBGBZOKOFRIRTMX-ZWOKBUDYSA-N
XLogP4.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17237716
4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236339
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17241688
(3aS,4R,9bR)-8-iodo-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678109
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244007
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile (CID 7305157) is 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile is COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C#N)cc1)N2.
What is the InChIKey of 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile?
The InChIKey is BGBZOKOFRIRTMX-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-23-15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)14-7-5-13(12-21)6-8-14/h2-3,5-11,16-17,20,22H,4H2,1H3/t16-,17-,20-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile?
4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 7305157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).