6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile

C17H14N2O2 — CID 87236268

IUPAC6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile
SMILESCOC1C=CC2=CNC(C#N)C(c3ccccc3)=C2C1=O
InChIInChI=1S/C17H14N2O2/c1-21-14-8-7-12-10-19-13(9-18)15(16(12)17(14)20)11-5-3-2-4-6-11/h2-8,10,13-14,19H,1H3
InChIKeyYYOOIRKUOZUZPP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.97
Rot. Bonds2

About 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile

6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile (PubChem CID 87236268) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile
PubChem CID87236268
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile
SMILESCOC1C=CC2=CNC(C#N)C(c3ccccc3)=C2C1=O
InChIInChI=1S/C17H14N2O2/c1-21-14-8-7-12-10-19-13(9-18)15(16(12)17(14)20)11-5-3-2-4-6-11/h2-8,10,13-14,19H,1H3
InChIKeyYYOOIRKUOZUZPP-UHFFFAOYSA-N
XLogP1.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile (CID 87236268) is 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile is COC1C=CC2=CNC(C#N)C(c3ccccc3)=C2C1=O.
What is the InChIKey of 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile?
The InChIKey is YYOOIRKUOZUZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-14-8-7-12-10-19-13(9-18)15(16(12)17(14)20)11-5-3-2-4-6-11/h2-8,10,13-14,19H,1H3.
What are the key properties of 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile?
6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-oxo-4-phenyl-3,6-dihydro-2H-isoquinoline-3-carbonitrile is sourced from PubChem (CID 87236268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).