1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol

C22H27N3OS — CID 22502525

IUPAC1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol
SMILESCCC(O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)s1
InChIInChI=1S/C22H27N3OS/c1-3-19(26)21-10-9-20(27-21)18-15-16-7-5-6-8-17(16)22(23-18)25-13-11-24(4-2)12-14-25/h5-10,15,19,26H,3-4,11-14H2,1-2H3
InChIKeyLWYDXNDMDUTMLW-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.55
Rot. Bonds5

About 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol

1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol (PubChem CID 22502525) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol
PubChem CID22502525
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol
SMILESCCC(O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)s1
InChIInChI=1S/C22H27N3OS/c1-3-19(26)21-10-9-20(27-21)18-15-16-7-5-6-8-17(16)22(23-18)25-13-11-24(4-2)12-14-25/h5-10,15,19,26H,3-4,11-14H2,1-2H3
InChIKeyLWYDXNDMDUTMLW-UHFFFAOYSA-N
XLogP4.55
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol?
The IUPAC name of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol (CID 22502525) is 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol is CCC(O)c1ccc(-c2cc3ccccc3c(N3CCN(CC)CC3)n2)s1.
What is the InChIKey of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol?
The InChIKey is LWYDXNDMDUTMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-3-19(26)21-10-9-20(27-21)18-15-16-7-5-6-8-17(16)22(23-18)25-13-11-24(4-2)12-14-25/h5-10,15,19,26H,3-4,11-14H2,1-2H3.
What are the key properties of 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol?
1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol has a molecular weight of 381.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]thiophen-2-yl]propan-1-ol is sourced from PubChem (CID 22502525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).