4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile

C20H18N2O2 — CID 17237716

IUPAC4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
SMILESCOc1ccc(C2Nc3ccc(C#N)cc3C3C=CCC32)cc1O
InChIInChI=1S/C20H18N2O2/c1-24-19-8-6-13(10-18(19)23)20-15-4-2-3-14(15)16-9-12(11-21)5-7-17(16)22-20/h2-3,5-10,14-15,20,22-23H,4H2,1H3
InChIKeyAPZGGUFDVWWQOV-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.10
Rot. Bonds2

About 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile

4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile (PubChem CID 17237716) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
PubChem CID17237716
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
SMILESCOc1ccc(C2Nc3ccc(C#N)cc3C3C=CCC32)cc1O
InChIInChI=1S/C20H18N2O2/c1-24-19-8-6-13(10-18(19)23)20-15-4-2-3-14(15)16-9-12(11-21)5-7-17(16)22-20/h2-3,5-10,14-15,20,22-23H,4H2,1H3
InChIKeyAPZGGUFDVWWQOV-UHFFFAOYSA-N
XLogP4.10
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237717
5-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-2-methoxyphenol
CID 17237706
4-[(3aS,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzonitrile
CID 7305157
[4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 17237842
4-(2,4-dihydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17236721
4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237767
(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678052
5-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237725
N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237753
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381
4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17241688
4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17237885

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile (CID 17237716) is 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile.
What is the SMILES notation for 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile is COc1ccc(C2Nc3ccc(C#N)cc3C3C=CCC32)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile?
The InChIKey is APZGGUFDVWWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-24-19-8-6-13(10-18(19)23)20-15-4-2-3-14(15)16-9-12(11-21)5-7-17(16)22-20/h2-3,5-10,14-15,20,22-23H,4H2,1H3.
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile?
4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile is sourced from PubChem (CID 17237716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).