2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

C21H18N4O3 — CID 67087960

IUPAC2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C#N)cc3)cccc2c1=O
InChIInChI=1S/C21H18N4O3/c1-13(20(23)27)25-10-9-16-17(21(25)28)3-2-4-18(16)24-19(26)11-14-5-7-15(12-22)8-6-14/h2-10,13H,11H2,1H3,(H2,23,27)(H,24,26)
InChIKeyOIIJVXBFASVYKD-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.10
Rot. Bonds5

About 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 67087960) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID67087960
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C#N)cc3)cccc2c1=O
InChIInChI=1S/C21H18N4O3/c1-13(20(23)27)25-10-9-16-17(21(25)28)3-2-4-18(16)24-19(26)11-14-5-7-15(12-22)8-6-14/h2-10,13H,11H2,1H3,(H2,23,27)(H,24,26)
InChIKeyOIIJVXBFASVYKD-UHFFFAOYSA-N
XLogP2.10
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515908
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
(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
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
2-[(2R)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinoline-5-carboxylic acid
CID 69325971
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
N-(2-cyano-3-fluorophenyl)-2-(4-cyanophenyl)acetamide
CID 63611856
(2S)-N-[2-(2-amino-2-oxo-1-phenylethyl)-1-oxoisoquinolin-5-yl]-2-[4-(chloromethyl)phenyl]propanamide
CID 89022513
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 67087960) is 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is CC(C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C#N)cc3)cccc2c1=O.
What is the InChIKey of 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is OIIJVXBFASVYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13(20(23)27)25-10-9-16-17(21(25)28)3-2-4-18(16)24-19(26)11-14-5-7-15(12-22)8-6-14/h2-10,13H,11H2,1H3,(H2,23,27)(H,24,26).
What are the key properties of 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 374.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(4-cyanophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 67087960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).