1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C20H24N4O — CID 4883619

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N4O/c25-20(24-10-8-17-5-1-2-6-18(17)15-24)16-22-11-13-23(14-12-22)19-7-3-4-9-21-19/h1-7,9H,8,10-16H2
InChIKeyJKZNMGYHRMLLTP-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.79
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4883619) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID4883619
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N4O/c25-20(24-10-8-17-5-1-2-6-18(17)15-24)16-22-11-13-23(14-12-22)19-7-3-4-9-21-19/h1-7,9H,8,10-16H2
InChIKeyJKZNMGYHRMLLTP-UHFFFAOYSA-N
XLogP1.79
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 4883619) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JKZNMGYHRMLLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20(24-10-8-17-5-1-2-6-18(17)15-24)16-22-11-13-23(14-12-22)19-7-3-4-9-21-19/h1-7,9H,8,10-16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 336.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4883619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).