2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H23N5O2 — CID 9082793

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O2/c1-16(27)26-10-7-17-5-2-3-6-18(17)19(26)15-20(28)24-11-13-25(14-12-24)21-22-8-4-9-23-21/h2-10,19H,11-15H2,1H3/t19-/m1/s1
InChIKeyIGKAATLYQZLEHN-LJQANCHMSA-N
MW377.45 g/mol
LogP2.09
Rot. Bonds3

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 9082793) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID9082793
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O2/c1-16(27)26-10-7-17-5-2-3-6-18(17)19(26)15-20(28)24-11-13-25(14-12-24)21-22-8-4-9-23-21/h2-10,19H,11-15H2,1H3/t19-/m1/s1
InChIKeyIGKAATLYQZLEHN-LJQANCHMSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 31483479
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 134012442
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 22108895
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195744
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
CID 26705665
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 9082793) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is IGKAATLYQZLEHN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-16(27)26-10-7-17-5-2-3-6-18(17)19(26)15-20(28)24-11-13-25(14-12-24)21-22-8-4-9-23-21/h2-10,19H,11-15H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 377.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9082793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).