N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

C20H20N2O2 — CID 40671457

IUPACN-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O2/c1-20(2,3)14-8-10-15(11-9-14)21-19(24)17-12-13-6-4-5-7-16(13)18(23)22-17/h4-12H,1-3H3,(H,21,24)(H,22,23)
InChIKeySMZFRRIWTNHIEK-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.08
Rot. Bonds2

About N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 40671457) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID40671457
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC NameN-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N2O2/c1-20(2,3)14-8-10-15(11-9-14)21-19(24)17-12-13-6-4-5-7-16(13)18(23)22-17/h4-12H,1-3H3,(H,21,24)(H,22,23)
InChIKeySMZFRRIWTNHIEK-UHFFFAOYSA-N
XLogP4.08
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 155946239
N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 78803456
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
1-N,4-N-bis(4-tert-butylphenyl)naphthalene-1,4-dicarboxamide
CID 67816317
1-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 78813070
6-fluoro-N-(4-methylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 171999932
N-(4-chloro-2-fluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802749
1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide
CID 86978036
N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 60576172

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 40671457) is N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is SMZFRRIWTNHIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-20(2,3)14-8-10-15(11-9-14)21-19(24)17-12-13-6-4-5-7-16(13)18(23)22-17/h4-12H,1-3H3,(H,21,24)(H,22,23).
What are the key properties of N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40671457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).