2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone

C23H26N4O2 — CID 43034864

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C23H26N4O2/c1-18(28)27-11-9-19-6-2-3-8-21(19)22(27)16-23(29)26-14-12-25(13-15-26)17-20-7-4-5-10-24-20/h2-11,22H,12-17H2,1H3
InChIKeyONMBFPRWLFEWNH-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.69
Rot. Bonds4

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 43034864) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID43034864
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C23H26N4O2/c1-18(28)27-11-9-19-6-2-3-8-21(19)22(27)16-23(29)26-14-12-25(13-15-26)17-20-7-4-5-10-24-20/h2-11,22H,12-17H2,1H3
InChIKeyONMBFPRWLFEWNH-UHFFFAOYSA-N
XLogP2.69
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone (CID 43034864) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is ONMBFPRWLFEWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-18(28)27-11-9-19-6-2-3-8-21(19)22(27)16-23(29)26-14-12-25(13-15-26)17-20-7-4-5-10-24-20/h2-11,22H,12-17H2,1H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43034864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).