2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

C20H18N2O3 — CID 143024278

IUPAC2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCCO)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H18N2O3/c1-25-15-8-9-16-17(12-15)19(14-6-3-2-4-7-14)18(13-21)22(20(16)24)10-5-11-23/h2-4,6-9,12,23H,5,10-11H2,1H3
InChIKeySZDRLFGIGYMQAI-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.93
Rot. Bonds5

About 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (PubChem CID 143024278) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
PubChem CID143024278
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCCO)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H18N2O3/c1-25-15-8-9-16-17(12-15)19(14-6-3-2-4-7-14)18(13-21)22(20(16)24)10-5-11-23/h2-4,6-9,12,23H,5,10-11H2,1H3
InChIKeySZDRLFGIGYMQAI-UHFFFAOYSA-N
XLogP2.93
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11382160
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
CID 67014281
2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 87236324
6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 171929797
4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11165353
2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024314
4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 68718313
2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
CID 68717466
2-(3-aminopropyl)-6-methoxy-3-methyl-4-phenylisoquinolin-1-one;hydrochloride
CID 173089205
[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
CID 67012957
phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
CID 91056481

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (CID 143024278) is 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CCCO)c(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is SZDRLFGIGYMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-15-8-9-16-17(12-15)19(14-6-3-2-4-7-14)18(13-21)22(20(16)24)10-5-11-23/h2-4,6-9,12,23H,5,10-11H2,1H3.
What are the key properties of 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 143024278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).