4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol

C26H33N3O2 — CID 22503252

IUPAC4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol
SMILESCCN1CCN(c2nc(-c3ccc(C(CC(C)O)OC)cc3)cc3ccccc23)CC1
InChIInChI=1S/C26H33N3O2/c1-4-28-13-15-29(16-14-28)26-23-8-6-5-7-22(23)18-24(27-26)20-9-11-21(12-10-20)25(31-3)17-19(2)30/h5-12,18-19,25,30H,4,13-17H2,1-3H3
InChIKeyLBVVVGSKPFQDQP-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.50
Rot. Bonds7

About 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol

4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol (PubChem CID 22503252) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol
PubChem CID22503252
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol
SMILESCCN1CCN(c2nc(-c3ccc(C(CC(C)O)OC)cc3)cc3ccccc23)CC1
InChIInChI=1S/C26H33N3O2/c1-4-28-13-15-29(16-14-28)26-23-8-6-5-7-22(23)18-24(27-26)20-9-11-21(12-10-20)25(31-3)17-19(2)30/h5-12,18-19,25,30H,4,13-17H2,1-3H3
InChIKeyLBVVVGSKPFQDQP-UHFFFAOYSA-N
XLogP4.50
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol?
The IUPAC name of 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol (CID 22503252) is 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol.
What is the SMILES notation for 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol?
The canonical SMILES for 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol is CCN1CCN(c2nc(-c3ccc(C(CC(C)O)OC)cc3)cc3ccccc23)CC1.
What is the InChIKey of 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol?
The InChIKey is LBVVVGSKPFQDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-28-13-15-29(16-14-28)26-23-8-6-5-7-22(23)18-24(27-26)20-9-11-21(12-10-20)25(31-3)17-19(2)30/h5-12,18-19,25,30H,4,13-17H2,1-3H3.
What are the key properties of 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol?
4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol has a molecular weight of 419.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]-4-methoxybutan-2-ol is sourced from PubChem (CID 22503252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).