N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide

C19H17N3O2 — CID 96523163

IUPACN-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide
SMILESC[C@@](NC(=O)c1nccc2ccccc12)(C(N)=O)c1ccccc1
InChIInChI=1S/C19H17N3O2/c1-19(18(20)24,14-8-3-2-4-9-14)22-17(23)16-15-10-6-5-7-13(15)11-12-21-16/h2-12H,1H3,(H2,20,24)(H,22,23)/t19-/m0/s1
InChIKeyHSCZARPBERCEDT-IBGZPJMESA-N
MW319.36 g/mol
LogP2.37
Rot. Bonds4

About N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide

N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide (PubChem CID 96523163) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide
PubChem CID96523163
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC NameN-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide
SMILESC[C@@](NC(=O)c1nccc2ccccc12)(C(N)=O)c1ccccc1
InChIInChI=1S/C19H17N3O2/c1-19(18(20)24,14-8-3-2-4-9-14)22-17(23)16-15-10-6-5-7-13(15)11-12-21-16/h2-12H,1H3,(H2,20,24)(H,22,23)/t19-/m0/s1
InChIKeyHSCZARPBERCEDT-IBGZPJMESA-N
XLogP2.37
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
CID 113275584
N-(1-amino-1-oxo-2-phenylpropan-2-yl)pyridine-4-carboxamide
CID 139000795
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
N-[(2R)-1-amino-1-oxo-2-phenylpropan-2-yl]-1,6-naphthyridine-4-carboxamide
CID 99787443
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
isoquinoline-1-carboxamide;hydrochloride
CID 57458906
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
CID 120533419
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-(1-amino-1-oxo-2-phenylpropan-2-yl)-5-bromopyridine-2-carboxamide
CID 122156320
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide (CID 96523163) is N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide is C[C@@](NC(=O)c1nccc2ccccc12)(C(N)=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is HSCZARPBERCEDT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O2/c1-19(18(20)24,14-8-3-2-4-9-14)22-17(23)16-15-10-6-5-7-13(15)11-12-21-16/h2-12H,1H3,(H2,20,24)(H,22,23)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide?
N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 96523163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).