N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide

C18H23N3O3 — CID 100674309

IUPACN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C)C(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H23N3O3/c1-11(15(22)20-18(2,3)4)21(5)17(24)14-10-19-16(23)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeySSAWABBGAAGFNG-NSHDSACASA-N
MW329.40 g/mol
LogP1.90
Rot. Bonds3

About N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide

N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 100674309) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID100674309
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C)C(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H23N3O3/c1-11(15(22)20-18(2,3)4)21(5)17(24)14-10-19-16(23)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeySSAWABBGAAGFNG-NSHDSACASA-N
XLogP1.90
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-1-oxo-N-(1-pyridin-3-ylpropyl)-2H-isoquinoline-4-carboxamide
CID 74230073
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025985
N-[(2R)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907040
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907038
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 99787549
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
CID 99790409
2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
CID 174724363
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907001
methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate
CID 71701636
4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
CID 154929357
N-[(2S)-1-[(2-amino-2-methylpropyl)amino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 54225328
3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide (CID 100674309) is N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide is C[C@@H](C(=O)NC(C)(C)C)N(C)C(=O)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is SSAWABBGAAGFNG-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(15(22)20-18(2,3)4)21(5)17(24)14-10-19-16(23)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,19,23)(H,20,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 100674309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).