N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide

C14H16N2O2 — CID 47111155

IUPACN-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-13(18)11-8-9-6-4-5-7-10(9)12(17)15-11/h4-8H,1-3H3,(H,15,17)(H,16,18)
InChIKeyBJJDZYDCSUQLHU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.06
Rot. Bonds1

About N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide

N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 47111155) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID47111155
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-13(18)11-8-9-6-4-5-7-10(9)12(17)15-11/h4-8H,1-3H3,(H,15,17)(H,16,18)
InChIKeyBJJDZYDCSUQLHU-UHFFFAOYSA-N
XLogP2.06
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 91647362
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 71985067
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide (CID 47111155) is N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is BJJDZYDCSUQLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)16-13(18)11-8-9-6-4-5-7-10(9)12(17)15-11/h4-8H,1-3H3,(H,15,17)(H,16,18).
What are the key properties of N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide?
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 244.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47111155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).