N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide

C18H22N2O2 — CID 47796162

IUPACN-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)C(C)N(C(=O)c1cc2ccccc2c(=O)[nH]1)C1CC1
InChIInChI=1S/C18H22N2O2/c1-11(2)12(3)20(14-8-9-14)18(22)16-10-13-6-4-5-7-15(13)17(21)19-16/h4-7,10-12,14H,8-9H2,1-3H3,(H,19,21)
InChIKeyXUOXMQKNPIHZLB-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.18
Rot. Bonds4

About N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide

N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 47796162) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID47796162
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(C)C(C)N(C(=O)c1cc2ccccc2c(=O)[nH]1)C1CC1
InChIInChI=1S/C18H22N2O2/c1-11(2)12(3)20(14-8-9-14)18(22)16-10-13-6-4-5-7-15(13)17(21)19-16/h4-7,10-12,14H,8-9H2,1-3H3,(H,19,21)
InChIKeyXUOXMQKNPIHZLB-UHFFFAOYSA-N
XLogP3.18
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 86926399
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 33082416
N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 71938315
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 37494055
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
N-(2-hydroxyethyl)-1-oxo-N-propyl-2H-isoquinoline-3-carboxamide
CID 60743064
methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate
CID 43409762

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 47796162) is N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide is CC(C)C(C)N(C(=O)c1cc2ccccc2c(=O)[nH]1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is XUOXMQKNPIHZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11(2)12(3)20(14-8-9-14)18(22)16-10-13-6-4-5-7-15(13)17(21)19-16/h4-7,10-12,14H,8-9H2,1-3H3,(H,19,21).
What are the key properties of N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47796162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).