2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide

C21H20ClN3O3 — CID 24804887

IUPAC2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@@H](NC(=O)c1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c1-12(14-6-8-15(22)9-7-14)24-20(27)17-4-3-5-18-16(17)10-11-25(21(18)28)13(2)19(23)26/h3-13H,1-2H3,(H2,23,26)(H,24,27)/t12-,13+/m1/s1
InChIKeyHFEVSICYKPBHOS-OLZOCXBDSA-N
MW397.86 g/mol
LogP3.19
Rot. Bonds5

About 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide

2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804887) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID24804887
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@@H](NC(=O)c1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c1-12(14-6-8-15(22)9-7-14)24-20(27)17-4-3-5-18-16(17)10-11-25(21(18)28)13(2)19(23)26/h3-13H,1-2H3,(H2,23,26)(H,24,27)/t12-,13+/m1/s1
InChIKeyHFEVSICYKPBHOS-OLZOCXBDSA-N
XLogP3.19
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
CID 67202881
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804718
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dimethylbenzamide
CID 8751575
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
CID 58973983
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242814
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 25443183
2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 66648932
6-amino-N-[1-(4-chlorophenyl)ethyl]pyridazine-3-carboxamide
CID 62159582

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide (CID 24804887) is 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide is C[C@@H](NC(=O)c1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is HFEVSICYKPBHOS-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-12(14-6-8-15(22)9-7-14)24-20(27)17-4-3-5-18-16(17)10-11-25(21(18)28)13(2)19(23)26/h3-13H,1-2H3,(H2,23,26)(H,24,27)/t12-,13+/m1/s1.
What are the key properties of 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide?
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).