2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid

C13H12N2O4 — CID 69325971

IUPAC2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C13H12N2O4/c1-7(11(14)16)15-6-5-8-9(12(15)17)3-2-4-10(8)13(18)19/h2-7H,1H3,(H2,14,16)(H,18,19)/t7-/m1/s1
InChIKeyQLHKVRPSBVLLBS-SSDOTTSWSA-N
MW260.25 g/mol
LogP0.75
Rot. Bonds3

About 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid

2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid (PubChem CID 69325971) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
PubChem CID69325971
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
SMILESC[C@H](C(N)=O)n1ccc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C13H12N2O4/c1-7(11(14)16)15-6-5-8-9(12(15)17)3-2-4-10(8)13(18)19/h2-7H,1H3,(H2,14,16)(H,18,19)/t7-/m1/s1
InChIKeyQLHKVRPSBVLLBS-SSDOTTSWSA-N
XLogP0.75
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-amino-1-oxopropan-2-yl]-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-oxoisoquinoline-5-carboxamide
CID 24804887
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 24804716
2-[(2R)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804717
(2S)-2-[5-[3-(1-hydroxycycloheptyl)propanoyl]-1-oxoisoquinolin-2-yl]propanamide
CID 58270415
2-[(2S)-1-amino-1-oxopropan-2-yl]-N-(cycloheptylmethyl)-1-oxoisoquinoline-5-carboxamide
CID 24804718
2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
CID 67202881
2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 67087960
(2R)-2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515908
(2R)-2-[5-[[2-(1-hydroxycycloheptyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 16742579
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid (CID 69325971) is 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid is C[C@H](C(N)=O)n1ccc2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid?
The InChIKey is QLHKVRPSBVLLBS-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7(11(14)16)15-6-5-8-9(12(15)17)3-2-4-10(8)13(18)19/h2-7H,1H3,(H2,14,16)(H,18,19)/t7-/m1/s1.
What are the key properties of 2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid?
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.75, 3 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]-1-oxoisoquinoline-5-carboxylic acid is sourced from PubChem (CID 69325971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).