2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

C27H33N3O2 — CID 9092893

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C27H33N3O2/c1-20(2)23-10-8-22(9-11-23)19-28-14-16-29(17-15-28)27(32)18-26-25-7-5-4-6-24(25)12-13-30(26)21(3)31/h4-13,20,26H,14-19H2,1-3H3/t26-/m0/s1
InChIKeyFVIISXAZRMKGTA-SANMLTNESA-N
MW431.58 g/mol
LogP4.42
Rot. Bonds5

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 9092893) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID9092893
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C27H33N3O2/c1-20(2)23-10-8-22(9-11-23)19-28-14-16-29(17-15-28)27(32)18-26-25-7-5-4-6-24(25)12-13-30(26)21(3)31/h4-13,20,26H,14-19H2,1-3H3/t26-/m0/s1
InChIKeyFVIISXAZRMKGTA-SANMLTNESA-N
XLogP4.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864
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CID 17463588
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)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 78671294
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 22108895
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
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-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (CID 9092893) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is FVIISXAZRMKGTA-SANMLTNESA-N. The full InChI is InChI=1S/C27H33N3O2/c1-20(2)23-10-8-22(9-11-23)19-28-14-16-29(17-15-28)27(32)18-26-25-7-5-4-6-24(25)12-13-30(26)21(3)31/h4-13,20,26H,14-19H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 431.58 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9092893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).