3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol

C22H25N3O2 — CID 91296742

IUPAC3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol
SMILESCCN1CCN(c2nc(-c3cccc(O)c3OC)cc3ccccc23)CC1
InChIInChI=1S/C22H25N3O2/c1-3-24-11-13-25(14-12-24)22-17-8-5-4-7-16(17)15-19(23-22)18-9-6-10-20(26)21(18)27-2/h4-10,15,26H,3,11-14H2,1-2H3
InChIKeyYBUZBDRFVIYLRV-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.76
Rot. Bonds4

About 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol

3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol (PubChem CID 91296742) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol
PubChem CID91296742
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol
SMILESCCN1CCN(c2nc(-c3cccc(O)c3OC)cc3ccccc23)CC1
InChIInChI=1S/C22H25N3O2/c1-3-24-11-13-25(14-12-24)22-17-8-5-4-7-16(17)15-19(23-22)18-9-6-10-20(26)21(18)27-2/h4-10,15,26H,3,11-14H2,1-2H3
InChIKeyYBUZBDRFVIYLRV-UHFFFAOYSA-N
XLogP3.76
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol?
The IUPAC name of 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol (CID 91296742) is 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol.
What is the SMILES notation for 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol?
The canonical SMILES for 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol is CCN1CCN(c2nc(-c3cccc(O)c3OC)cc3ccccc23)CC1.
What is the InChIKey of 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol?
The InChIKey is YBUZBDRFVIYLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-24-11-13-25(14-12-24)22-17-8-5-4-7-16(17)15-19(23-22)18-9-6-10-20(26)21(18)27-2/h4-10,15,26H,3,11-14H2,1-2H3.
What are the key properties of 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol?
3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol has a molecular weight of 363.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol is sourced from PubChem (CID 91296742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).