N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide

C21H20ClN3O3 — CID 52912998

IUPACN-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc2c(=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)20(27)24-18-5-3-4-17-16(18)10-11-25(21(17)28)13(2)19(23)26/h3-13H,1-2H3,(H2,23,26)(H,24,27)/t12?,13-/m0/s1
InChIKeyPLKMCYUWFHRFIH-ABLWVSNPSA-N
MW397.86 g/mol
LogP3.44
Rot. Bonds5

About N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide

N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide (PubChem CID 52912998) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
PubChem CID52912998
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc2c(=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)20(27)24-18-5-3-4-17-16(18)10-11-25(21(17)28)13(2)19(23)26/h3-13H,1-2H3,(H2,23,26)(H,24,27)/t12?,13-/m0/s1
InChIKeyPLKMCYUWFHRFIH-ABLWVSNPSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The IUPAC name of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide (CID 52912998) is N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide.
What is the SMILES notation for N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The canonical SMILES for N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide is CC(C(=O)Nc1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
The InChIKey is PLKMCYUWFHRFIH-ABLWVSNPSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-12(14-6-8-15(22)9-7-14)20(27)24-18-5-3-4-17-16(18)10-11-25(21(17)28)13(2)19(23)26/h3-13H,1-2H3,(H2,23,26)(H,24,27)/t12?,13-/m0/s1.
What are the key properties of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide?
N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide has a molecular weight of 397.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(4-chlorophenyl)propanamide is sourced from PubChem (CID 52912998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).