2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C20H18Cl2N2O4 — CID 24760809

IUPAC2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C20H18Cl2N2O4/c21-16-5-4-12(8-17(16)22)9-19(27)23-18-3-1-2-15-14(18)6-7-24(20(15)28)13(10-25)11-26/h1-8,13,25-26H,9-11H2,(H,23,27)
InChIKeyJBJJTBSEOTWPIX-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.02
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24760809) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24760809
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C20H18Cl2N2O4/c21-16-5-4-12(8-17(16)22)9-19(27)23-18-3-1-2-15-14(18)6-7-24(20(15)28)13(10-25)11-26/h1-8,13,25-26H,9-11H2,(H,23,27)
InChIKeyJBJJTBSEOTWPIX-UHFFFAOYSA-N
XLogP3.02
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
N-cyclohexyl-1-[[3-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 72705599
5-(4-Chlorobenzamido)isoquinolin-1-one
CID 52936785
2-(3,4-Dichlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-YL)propanoic acid
CID 13342119
(2S)-2-[[4-[3-[(3,4-dichlorophenyl)methylamino]phenyl]-2-methylbenzoyl]amino]propanoic acid
CID 172462323
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 56681015
3,4-dichloro-N-(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 16943115
4-(3,4-Dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036445
N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxo-1H-quinoline-4-carboxamide
CID 71883732
(R)-N-(6-Chloro-2-(1-hydroxypropan-2-yl)-1-oxo-1,2-dihydroisoquinolin-5-yl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 16742552

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24760809) is 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2c(=O)n(C(CO)CO)ccc12.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is JBJJTBSEOTWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c21-16-5-4-12(8-17(16)22)9-19(27)23-18-3-1-2-15-14(18)6-7-24(20(15)28)13(10-25)11-26/h1-8,13,25-26H,9-11H2,(H,23,27).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 421.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24760809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).