1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride

C22H27Cl2N3O — CID 22503110

IUPAC1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccccc3)cc3ccc(OC)cc23)CC1.Cl.Cl
InChIInChI=1S/C22H25N3O.2ClH/c1-3-24-11-13-25(14-12-24)22-20-16-19(26-2)10-9-18(20)15-21(23-22)17-7-5-4-6-8-17;;/h4-10,15-16H,3,11-14H2,1-2H3;2*1H
InChIKeyCBOWUGMUMWCKIN-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.90
Rot. Bonds4

About 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride

1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride (PubChem CID 22503110) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride
PubChem CID22503110
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride
SMILESCCN1CCN(c2nc(-c3ccccc3)cc3ccc(OC)cc23)CC1.Cl.Cl
InChIInChI=1S/C22H25N3O.2ClH/c1-3-24-11-13-25(14-12-24)22-20-16-19(26-2)10-9-18(20)15-21(23-22)17-7-5-4-6-8-17;;/h4-10,15-16H,3,11-14H2,1-2H3;2*1H
InChIKeyCBOWUGMUMWCKIN-UHFFFAOYSA-N
XLogP4.90
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride (CID 22503110) is 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride is CCN1CCN(c2nc(-c3ccccc3)cc3ccc(OC)cc23)CC1.Cl.Cl.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride?
The InChIKey is CBOWUGMUMWCKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.2ClH/c1-3-24-11-13-25(14-12-24)22-20-16-19(26-2)10-9-18(20)15-21(23-22)17-7-5-4-6-8-17;;/h4-10,15-16H,3,11-14H2,1-2H3;2*1H.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride?
1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride has a molecular weight of 420.38 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride is sourced from PubChem (CID 22503110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).