2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride

C28H37Cl2N3O2 — CID 22503225

IUPAC2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(C4(CCO)CCOCC4)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C28H35N3O2.2ClH/c1-2-30-14-16-31(17-15-30)27-25-6-4-3-5-23(25)21-26(29-27)22-7-9-24(10-8-22)28(11-18-32)12-19-33-20-13-28;;/h3-10,21,32H,2,11-20H2,1H3;2*1H
InChIKeyVOEJDCNVQYDUJE-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.32
Rot. Bonds6

About 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride

2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride (PubChem CID 22503225) has the molecular formula C28H37Cl2N3O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride
PubChem CID22503225
Molecular FormulaC28H37Cl2N3O2
Molecular Weight518.53 g/mol
Exact Mass517.23
IUPAC Name2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(C4(CCO)CCOCC4)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C28H35N3O2.2ClH/c1-2-30-14-16-31(17-15-30)27-25-6-4-3-5-23(25)21-26(29-27)22-7-9-24(10-8-22)28(11-18-32)12-19-33-20-13-28;;/h3-10,21,32H,2,11-20H2,1H3;2*1H
InChIKeyVOEJDCNVQYDUJE-UHFFFAOYSA-N
XLogP5.32
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride with MolForge

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Related Compounds

1-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]piperidin-4-ol;trihydrochloride
CID 22502772
1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride
CID 22502737
N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride
CID 22503347
[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2,3-dihydro-1H-inden-2-yl]methanol;dihydrochloride
CID 22502507
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline;dihydrochloride
CID 22502852
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide
CID 22503016
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]propane-1-sulfonamide;hydrochloride
CID 22503641
[6-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-3,4-dihydro-2H-chromen-3-yl]methanol;hydrochloride
CID 22502523
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile
CID 22502988
[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl] N-ethylcarbamate
CID 20720257
N-[5-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]butanamide
CID 22503376
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol
CID 22503435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride (CID 22503225) is 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride is CCN1CCN(c2nc(-c3ccc(C4(CCO)CCOCC4)cc3)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride?
The InChIKey is VOEJDCNVQYDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2.2ClH/c1-2-30-14-16-31(17-15-30)27-25-6-4-3-5-23(25)21-26(29-27)22-7-9-24(10-8-22)28(11-18-32)12-19-33-20-13-28;;/h3-10,21,32H,2,11-20H2,1H3;2*1H.
What are the key properties of 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride?
2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride has a molecular weight of 518.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-yl]ethanol;dihydrochloride is sourced from PubChem (CID 22503225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).