N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide

C21H19Cl2N3O3 — CID 52914342

IUPACN-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@H](C)C(N)=O)ccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O3/c1-11(13-6-7-16(22)17(23)10-13)20(28)25-18-5-3-4-15-14(18)8-9-26(21(15)29)12(2)19(24)27/h3-12H,1-2H3,(H2,24,27)(H,25,28)/t11?,12-/m1/s1
InChIKeyJJSWOPIXTAJTMG-PIJUOVFKSA-N
MW432.31 g/mol
LogP4.10
Rot. Bonds5

About N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide

N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide (PubChem CID 52914342) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
PubChem CID52914342
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC NameN-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@H](C)C(N)=O)ccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O3/c1-11(13-6-7-16(22)17(23)10-13)20(28)25-18-5-3-4-15-14(18)8-9-26(21(15)29)12(2)19(24)27/h3-12H,1-2H3,(H2,24,27)(H,25,28)/t11?,12-/m1/s1
InChIKeyJJSWOPIXTAJTMG-PIJUOVFKSA-N
XLogP4.10
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The IUPAC name of N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide (CID 52914342) is N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide is CC(C(=O)Nc1cccc2c(=O)n([C@H](C)C(N)=O)ccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
The InChIKey is JJSWOPIXTAJTMG-PIJUOVFKSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-11(13-6-7-16(22)17(23)10-13)20(28)25-18-5-3-4-15-14(18)8-9-26(21(15)29)12(2)19(24)27/h3-12H,1-2H3,(H2,24,27)(H,25,28)/t11?,12-/m1/s1.
What are the key properties of N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide?
N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide has a molecular weight of 432.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 52914342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).