[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate

C22H26N4O4 — CID 55424573

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)OC(C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C22H26N4O4/c1-13-21(14(2)25(5)24-13)23-22(29)15(3)30-20(28)12-19-18-9-7-6-8-17(18)10-11-26(19)16(4)27/h6-11,15,19H,12H2,1-5H3,(H,23,29)
InChIKeyRSIIBZXZYQRRRW-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.87
Rot. Bonds5

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate (PubChem CID 55424573) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
PubChem CID55424573
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)OC(C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C22H26N4O4/c1-13-21(14(2)25(5)24-13)23-22(29)15(3)30-20(28)12-19-18-9-7-6-8-17(18)10-11-26(19)16(4)27/h6-11,15,19H,12H2,1-5H3,(H,23,29)
InChIKeyRSIIBZXZYQRRRW-UHFFFAOYSA-N
XLogP2.87
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 31653459
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651975
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfonylbenzoate
CID 8886847
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749560
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8849887
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate (CID 55424573) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate is CC(=O)N1C=Cc2ccccc2C1CC(=O)OC(C)C(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
The InChIKey is RSIIBZXZYQRRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-21(14(2)25(5)24-13)23-22(29)15(3)30-20(28)12-19-18-9-7-6-8-17(18)10-11-26(19)16(4)27/h6-11,15,19H,12H2,1-5H3,(H,23,29).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate has a molecular weight of 410.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 55424573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).