2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile

C20H18N2O4 — CID 4063965

IUPAC2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
SMILESCOc1cc(C(=O)N2C=Cc3ccccc3C2C#N)cc(OC)c1OC
InChIInChI=1S/C20H18N2O4/c1-24-17-10-14(11-18(25-2)19(17)26-3)20(23)22-9-8-13-6-4-5-7-15(13)16(22)12-21/h4-11,16H,1-3H3
InChIKeyOSXQXMXXIONJNX-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.40
Rot. Bonds4

About 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile

2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile (PubChem CID 4063965) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
PubChem CID4063965
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile
SMILESCOc1cc(C(=O)N2C=Cc3ccccc3C2C#N)cc(OC)c1OC
InChIInChI=1S/C20H18N2O4/c1-24-17-10-14(11-18(25-2)19(17)26-3)20(23)22-9-8-13-6-4-5-7-15(13)16(22)12-21/h4-11,16H,1-3H3
InChIKeyOSXQXMXXIONJNX-UHFFFAOYSA-N
XLogP3.40
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile
CID 11995462
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
2-(3-methylbut-2-enoyl)-1H-isoquinoline-1-carbonitrile
CID 10060118
(1S)-2-(4-chlorobutanoyl)-1H-isoquinoline-1-carbonitrile
CID 40569982
(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 92508946
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110636820
(4-cyano-2-methoxyphenyl) 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
CID 134012444
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-[5-cyano-4-(isoquinoline-1-carbonyl)-3-methylhexanoyl]-1H-isoquinoline-1-carbonitrile
CID 10367447
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
(1'R,3S,3'S,10'bR)-3'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,2'-3,10b-dihydro-1H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 99680464

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile (CID 4063965) is 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile is COc1cc(C(=O)N2C=Cc3ccccc3C2C#N)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile?
The InChIKey is OSXQXMXXIONJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-24-17-10-14(11-18(25-2)19(17)26-3)20(23)22-9-8-13-6-4-5-7-15(13)16(22)12-21/h4-11,16H,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile?
2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxybenzoyl)-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 4063965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).