6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile

C27H25N3O2 — CID 67014281

IUPAC6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCNCCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H25N3O2/c1-32-22-12-13-23-24(18-22)26(21-10-6-3-7-11-21)25(19-28)30(27(23)31)17-16-29-15-14-20-8-4-2-5-9-20/h2-13,18,29H,14-17H2,1H3
InChIKeyVXZYOPJYZDBCNC-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.38
Rot. Bonds8

About 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile

6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile (PubChem CID 67014281) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
PubChem CID67014281
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCNCCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H25N3O2/c1-32-22-12-13-23-24(18-22)26(21-10-6-3-7-11-21)25(19-28)30(27(23)31)17-16-29-15-14-20-8-4-2-5-9-20/h2-13,18,29H,14-17H2,1H3
InChIKeyVXZYOPJYZDBCNC-UHFFFAOYSA-N
XLogP4.38
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11382160
phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
CID 91056481
2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
CID 67014461
[4-[[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethylamino]methyl]-4-phenylcyclohexyl] N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 173038966
2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
CID 68717466
2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024314
2-[2-amino-3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 59389238
4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11165353

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile (CID 67014281) is 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CCNCCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile?
The InChIKey is VXZYOPJYZDBCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-32-22-12-13-23-24(18-22)26(21-10-6-3-7-11-21)25(19-28)30(27(23)31)17-16-29-15-14-20-8-4-2-5-9-20/h2-13,18,29H,14-17H2,1H3.
What are the key properties of 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile?
6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile is sourced from PubChem (CID 67014281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).