2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide

C21H22N2O3 — CID 102251072

IUPAC2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide
SMILESCN(C(=O)c1c(O)c2ccccc2c(=O)n1C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)23-17(20(26)22(4)14-10-6-5-7-11-14)18(24)15-12-8-9-13-16(15)19(23)25/h5-13,24H,1-4H3
InChIKeyFFQKKAFMSNSKSY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.74
Rot. Bonds2

About 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide

2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide (PubChem CID 102251072) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide
PubChem CID102251072
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide
SMILESCN(C(=O)c1c(O)c2ccccc2c(=O)n1C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)23-17(20(26)22(4)14-10-6-5-7-11-14)18(24)15-12-8-9-13-16(15)19(23)25/h5-13,24H,1-4H3
InChIKeyFFQKKAFMSNSKSY-UHFFFAOYSA-N
XLogP3.74
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-methyl-1-oxo-N-phenyl-2H-isoquinoline-3-carboxamide
CID 54723896
N,1-dimethyl-N-phenylindazole-3-carboxamide
CID 110856917
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 19623708
2-N,5-N-dimethyl-2-N,5-N-diphenylfuran-2,5-dicarboxamide
CID 154862775
1,3-ditert-butylquinazoline-2,4-dione
CID 69087292
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-5-(trifluoromethyl)quinoline-3-carboxamide
CID 54688293
formic acid;methyl(phenyl)carbamic acid
CID 161284118
1,3-dimethyl-1-phenyl-3-sulfanylurea
CID 88793984
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
N,2-dimethyl-N-phenylbenzamide
CID 5222383

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide?
The IUPAC name of 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide (CID 102251072) is 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide?
The canonical SMILES for 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide is CN(C(=O)c1c(O)c2ccccc2c(=O)n1C(C)(C)C)c1ccccc1.
What is the InChIKey of 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide?
The InChIKey is FFQKKAFMSNSKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)23-17(20(26)22(4)14-10-6-5-7-11-14)18(24)15-12-8-9-13-16(15)19(23)25/h5-13,24H,1-4H3.
What are the key properties of 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide?
2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-N-methyl-1-oxo-N-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 102251072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).