3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride

C25H34ClN3O2 — CID 18325764

IUPAC3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride
SMILESCCN1CCN(c2nc(C3(OC)C=CC(CCCO)=CC3)cc3ccccc23)CC1.Cl
InChIInChI=1S/C25H33N3O2.ClH/c1-3-27-14-16-28(17-15-27)24-22-9-5-4-8-21(22)19-23(26-24)25(30-2)12-10-20(11-13-25)7-6-18-29;/h4-5,8-12,19,29H,3,6-7,13-18H2,1-2H3;1H
InChIKeyXYXAJTMRLFEQIX-UHFFFAOYSA-N
MW444.02 g/mol
LogP4.30
Rot. Bonds7

About 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride

3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride (PubChem CID 18325764) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride
PubChem CID18325764
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride
SMILESCCN1CCN(c2nc(C3(OC)C=CC(CCCO)=CC3)cc3ccccc23)CC1.Cl
InChIInChI=1S/C25H33N3O2.ClH/c1-3-27-14-16-28(17-15-27)24-22-9-5-4-8-21(22)19-23(26-24)25(30-2)12-10-20(11-13-25)7-6-18-29;/h4-5,8-12,19,29H,3,6-7,13-18H2,1-2H3;1H
InChIKeyXYXAJTMRLFEQIX-UHFFFAOYSA-N
XLogP4.30
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride?
The IUPAC name of 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride (CID 18325764) is 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride is CCN1CCN(c2nc(C3(OC)C=CC(CCCO)=CC3)cc3ccccc23)CC1.Cl.
What is the InChIKey of 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride?
The InChIKey is XYXAJTMRLFEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.ClH/c1-3-27-14-16-28(17-15-27)24-22-9-5-4-8-21(22)19-23(26-24)25(30-2)12-10-20(11-13-25)7-6-18-29;/h4-5,8-12,19,29H,3,6-7,13-18H2,1-2H3;1H.
What are the key properties of 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride?
3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-4-methoxycyclohexa-1,5-dien-1-yl]propan-1-ol;hydrochloride is sourced from PubChem (CID 18325764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).