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

C21H22N2O3 — CID 52913125

IUPACN-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1
InChIInChI=1S/C21H22N2O3/c1-13-9-14(2)11-16(10-13)20(25)22-19-6-4-5-18-17(19)7-8-23(21(18)26)12-15(3)24/h4-11,15,24H,12H2,1-3H3,(H,22,25)
InChIKeyKLFHAFZUGCLBTO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.25
Rot. Bonds4

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

N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide (PubChem CID 52913125) 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]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide
PubChem CID52913125
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1
InChIInChI=1S/C21H22N2O3/c1-13-9-14(2)11-16(10-13)20(25)22-19-6-4-5-18-17(19)7-8-23(21(18)26)12-15(3)24/h4-11,15,24H,12H2,1-3H3,(H,22,25)
InChIKeyKLFHAFZUGCLBTO-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

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Related Compounds

N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide
CID 59515866
2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
CID 59515904
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
CID 59515889
3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579585
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-4-(2-methylpropyl)benzamide
CID 59579397
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 67088202
5-chloro-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 59579446
N-(3-acetamido-2-methylphenyl)-3,5-dimethylbenzamide
CID 39975965
4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 52914584

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide (CID 52913125) is N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1.
What is the InChIKey of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide?
The InChIKey is KLFHAFZUGCLBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-9-14(2)11-16(10-13)20(25)22-19-6-4-5-18-17(19)7-8-23(21(18)26)12-15(3)24/h4-11,15,24H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide?
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-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]-3,5-dimethylbenzamide is sourced from PubChem (CID 52913125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).