[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride

C20H25Cl2N3OS — CID 22502461

IUPAC[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(CO)s3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C20H23N3OS.2ClH/c1-2-22-9-11-23(12-10-22)20-17-6-4-3-5-15(17)13-18(21-20)19-8-7-16(14-24)25-19;;/h3-8,13,24H,2,9-12,14H2,1H3;2*1H
InChIKeyCORXJZPTNSCXJD-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.44
Rot. Bonds4

About [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride

[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride (PubChem CID 22502461) has the molecular formula C20H25Cl2N3OS and a molecular weight of 426.41 g/mol. Its IUPAC name is [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride
PubChem CID22502461
Molecular FormulaC20H25Cl2N3OS
Molecular Weight426.41 g/mol
Exact Mass425.11
IUPAC Name[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(CO)s3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C20H23N3OS.2ClH/c1-2-22-9-11-23(12-10-22)20-17-6-4-3-5-15(17)13-18(21-20)19-8-7-16(14-24)25-19;;/h3-8,13,24H,2,9-12,14H2,1H3;2*1H
InChIKeyCORXJZPTNSCXJD-UHFFFAOYSA-N
XLogP4.44
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride?
The IUPAC name of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride (CID 22502461) is [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride.
What is the SMILES notation for [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride?
The canonical SMILES for [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride is CCN1CCN(c2nc(-c3ccc(CO)s3)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride?
The InChIKey is CORXJZPTNSCXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS.2ClH/c1-2-22-9-11-23(12-10-22)20-17-6-4-3-5-15(17)13-18(21-20)19-8-7-16(14-24)25-19;;/h3-8,13,24H,2,9-12,14H2,1H3;2*1H.
What are the key properties of [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride?
[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride has a molecular weight of 426.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]methanol;dihydrochloride is sourced from PubChem (CID 22502461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).