2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide

C20H17Cl2N3O3 — CID 24804716

IUPAC2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C20H17Cl2N3O3/c1-11(18(23)26)25-8-7-13-14(3-2-4-15(13)20(25)28)19(27)24-10-12-5-6-16(21)17(22)9-12/h2-9,11H,10H2,1H3,(H2,23,26)(H,24,27)/t11-/m1/s1
InChIKeyWPQLVXVBZJTZLS-LLVKDONJSA-N
MW418.28 g/mol
LogP3.28
Rot. Bonds5

About 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide

2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 24804716) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID24804716
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C20H17Cl2N3O3/c1-11(18(23)26)25-8-7-13-14(3-2-4-15(13)20(25)28)19(27)24-10-12-5-6-16(21)17(22)9-12/h2-9,11H,10H2,1H3,(H2,23,26)(H,24,27)/t11-/m1/s1
InChIKeyWPQLVXVBZJTZLS-LLVKDONJSA-N
XLogP3.28
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
CID 24804887
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804718
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804717
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971
3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
CID 70676769
2-[(3,4-dichlorophenyl)methylcarbamoylamino]propanamide
CID 69169188
(2R)-2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515908
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
5-amino-N-[(3,4-dichlorophenyl)methyl]-2H-triazole-4-carboxamide
CID 70492189
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
(2R)-2-(3,4-dichlorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]propanamide
CID 59515705

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide (CID 24804716) is 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide is C[C@H](C(N)=O)n1ccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is WPQLVXVBZJTZLS-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-11(18(23)26)25-8-7-13-14(3-2-4-15(13)20(25)28)19(27)24-10-12-5-6-16(21)17(22)9-12/h2-9,11H,10H2,1H3,(H2,23,26)(H,24,27)/t11-/m1/s1.
What are the key properties of 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide?
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 24804716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).