N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide

C15H18N2O3 — CID 124907038

IUPACN-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOCC[C@H](C)NC(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-10(7-8-20-2)17-15(19)13-9-16-14(18)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyIOJKVVHAMGFHTO-JTQLQIEISA-N
MW274.32 g/mol
LogP1.68
Rot. Bonds5

About N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 124907038) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID124907038
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOCC[C@H](C)NC(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-10(7-8-20-2)17-15(19)13-9-16-14(18)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyIOJKVVHAMGFHTO-JTQLQIEISA-N
XLogP1.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907040
N-(1-methoxypropan-2-yl)-1H-indole-3-carboxamide
CID 18712226
N-[(1R)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124850734
methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate
CID 71701636
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907001
1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide
CID 106766226
N-(4-methylpentan-2-yl)-1H-indole-3-carboxamide
CID 43582090
N-(4-methoxybutan-2-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 62612412
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
N-(4-hydroxy-1-methoxybutan-2-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 103802992
N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907083
1-(4-methoxybutan-2-yl)-3-naphthalen-1-ylurea
CID 60615932

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 124907038) is N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide is COCC[C@H](C)NC(=O)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is IOJKVVHAMGFHTO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(7-8-20-2)17-15(19)13-9-16-14(18)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 124907038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).