2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide

C21H22N2O2 — CID 5001538

IUPAC2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC(C)C)c3ccccc3c2=O)cc1C
InChIInChI=1S/C21H22N2O2/c1-13(2)22-20(24)19-12-23(16-10-9-14(3)15(4)11-16)21(25)18-8-6-5-7-17(18)19/h5-13H,1-4H3,(H,22,24)
InChIKeyPGATXCRTHJIAFH-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.75
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide

2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide (PubChem CID 5001538) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
PubChem CID5001538
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC(C)C)c3ccccc3c2=O)cc1C
InChIInChI=1S/C21H22N2O2/c1-13(2)22-20(24)19-12-23(16-10-9-14(3)15(4)11-16)21(25)18-8-6-5-7-17(18)19/h5-13H,1-4H3,(H,22,24)
InChIKeyPGATXCRTHJIAFH-UHFFFAOYSA-N
XLogP3.75
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4571848
2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 71754157
N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4571740
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4653931
N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4139894
2-(3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 22549822
1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
CID 71691548
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
CID 22549874
N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 126478731

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide (CID 5001538) is 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide is Cc1ccc(-n2cc(C(=O)NC(C)C)c3ccccc3c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
The InChIKey is PGATXCRTHJIAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13(2)22-20(24)19-12-23(16-10-9-14(3)15(4)11-16)21(25)18-8-6-5-7-17(18)19/h5-13H,1-4H3,(H,22,24).
What are the key properties of 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide?
2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 5001538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).