3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one

C23H27N3O — CID 166226406

IUPAC3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCCC1CN(Cc2cc3ccccc3c(=O)[nH]2)CCN1Cc1ccccc1
InChIInChI=1S/C23H27N3O/c1-2-21-17-25(12-13-26(21)15-18-8-4-3-5-9-18)16-20-14-19-10-6-7-11-22(19)23(27)24-20/h3-11,14,21H,2,12-13,15-17H2,1H3,(H,24,27)
InChIKeyMXPMNHJAKOHGCF-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.62
Rot. Bonds5

About 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one

3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 166226406) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one
PubChem CID166226406
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCCC1CN(Cc2cc3ccccc3c(=O)[nH]2)CCN1Cc1ccccc1
InChIInChI=1S/C23H27N3O/c1-2-21-17-25(12-13-26(21)15-18-8-4-3-5-9-18)16-20-14-19-10-6-7-11-22(19)23(27)24-20/h3-11,14,21H,2,12-13,15-17H2,1H3,(H,24,27)
InChIKeyMXPMNHJAKOHGCF-UHFFFAOYSA-N
XLogP3.62
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one (CID 166226406) is 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one is CCC1CN(Cc2cc3ccccc3c(=O)[nH]2)CCN1Cc1ccccc1.
What is the InChIKey of 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is MXPMNHJAKOHGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-2-21-17-25(12-13-26(21)15-18-8-4-3-5-9-18)16-20-14-19-10-6-7-11-22(19)23(27)24-20/h3-11,14,21H,2,12-13,15-17H2,1H3,(H,24,27).
What are the key properties of 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one?
3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 361.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-3-ethylpiperazin-1-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166226406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).