2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

C26H23N3O2 — CID 87236324

IUPAC2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCNCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H23N3O2/c1-31-21-12-13-22-23(16-21)25(20-10-6-3-7-11-20)24(17-27)29(26(22)30)15-14-28-18-19-8-4-2-5-9-19/h2-13,16,28H,14-15,18H2,1H3
InChIKeyARAWZCMBEXKYOV-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.34
Rot. Bonds7

About 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (PubChem CID 87236324) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
PubChem CID87236324
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCNCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H23N3O2/c1-31-21-12-13-22-23(16-21)25(20-10-6-3-7-11-20)24(17-27)29(26(22)30)15-14-28-18-19-8-4-2-5-9-19/h2-13,16,28H,14-15,18H2,1H3
InChIKeyARAWZCMBEXKYOV-UHFFFAOYSA-N
XLogP4.34
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.34
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

6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
CID 67014281
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
2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
CID 67014461
phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
CID 91056481
[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 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (CID 87236324) is 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CCNCc3ccccc3)c(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is ARAWZCMBEXKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-31-21-12-13-22-23(16-21)25(20-10-6-3-7-11-20)24(17-27)29(26(22)30)15-14-28-18-19-8-4-2-5-9-19/h2-13,16,28H,14-15,18H2,1H3.
What are the key properties of 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?
2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 87236324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).