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

C26H33Cl2N3O2 — CID 22503056

IUPAC2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(C4CC(O)CCO4)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C26H31N3O2.2ClH/c1-2-28-12-14-29(15-13-28)26-23-6-4-3-5-21(23)17-24(27-26)19-7-9-20(10-8-19)25-18-22(30)11-16-31-25;;/h3-10,17,22,25,30H,2,11-16,18H2,1H3;2*1H
InChIKeyNYNYVLFCSLAZIY-UHFFFAOYSA-N
MW490.48 g/mol
LogP5.10
Rot. Bonds4

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

2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride (PubChem CID 22503056) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride
PubChem CID22503056
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccc(C4CC(O)CCO4)cc3)cc3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C26H31N3O2.2ClH/c1-2-28-12-14-29(15-13-28)26-23-6-4-3-5-21(23)17-24(27-26)19-7-9-20(10-8-19)25-18-22(30)11-16-31-25;;/h3-10,17,22,25,30H,2,11-16,18H2,1H3;2*1H
InChIKeyNYNYVLFCSLAZIY-UHFFFAOYSA-N
XLogP5.10
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride?
The IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride (CID 22503056) is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride.
What is the SMILES notation for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride?
The canonical SMILES for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride is CCN1CCN(c2nc(-c3ccc(C4CC(O)CCO4)cc3)cc3ccccc23)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride?
The InChIKey is NYNYVLFCSLAZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.2ClH/c1-2-28-12-14-29(15-13-28)26-23-6-4-3-5-21(23)17-24(27-26)19-7-9-20(10-8-19)25-18-22(30)11-16-31-25;;/h3-10,17,22,25,30H,2,11-16,18H2,1H3;2*1H.
What are the key properties of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride?
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride has a molecular weight of 490.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]oxan-4-ol;dihydrochloride is sourced from PubChem (CID 22503056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).