N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide

C21H22N2O3 — CID 59515866

IUPACN-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1C
InChIInChI=1S/C21H22N2O3/c1-13-6-4-7-16(15(13)3)20(25)22-19-9-5-8-18-17(19)10-11-23(21(18)26)12-14(2)24/h4-11,14,24H,12H2,1-3H3,(H,22,25)
InChIKeyIEOMHUQUVUUDFQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.25
Rot. Bonds4

About N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide

N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide (PubChem CID 59515866) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide
PubChem CID59515866
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1C
InChIInChI=1S/C21H22N2O3/c1-13-6-4-7-16(15(13)3)20(25)22-19-9-5-8-18-17(19)10-11-23(21(18)26)12-14(2)24/h4-11,14,24H,12H2,1-3H3,(H,22,25)
InChIKeyIEOMHUQUVUUDFQ-UHFFFAOYSA-N
XLogP3.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide 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-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
CID 59515904
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide
CID 52913125
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 52914584
5-chloro-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 59579446
N-(2-ethylphenyl)-2,3-dimethylbenzamide
CID 7923827
N-(3-iodo-2-methylphenyl)-2,3-dimethylbenzamide
CID 113368793
3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 67088202
N-(2,3-dimethylphenyl)-1-[(2-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7597913
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2,3-dimethylbenzamide
CID 24708814
1-(4-methylindol-1-yl)propan-2-ol
CID 10631504
3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
CID 59515889

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide (CID 59515866) is N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1C.
What is the InChIKey of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide?
The InChIKey is IEOMHUQUVUUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-6-4-7-16(15(13)3)20(25)22-19-9-5-8-18-17(19)10-11-23(21(18)26)12-14(2)24/h4-11,14,24H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide?
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide has a molecular weight of 350.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 59515866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).