1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride

C22H26ClNO4 — CID 76969389

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride
SMILESCCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18;/h7-9,11-13H,6,10H2,1-5H3;1H
InChIKeyMJBCABRMQNZIRC-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.98
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride

1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride (PubChem CID 76969389) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride
PubChem CID76969389
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride
SMILESCCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18;/h7-9,11-13H,6,10H2,1-5H3;1H
InChIKeyMJBCABRMQNZIRC-UHFFFAOYSA-N
XLogP4.98
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride (CID 76969389) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride is CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC.Cl.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride?
The InChIKey is MJBCABRMQNZIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.ClH/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18;/h7-9,11-13H,6,10H2,1-5H3;1H.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;hydrochloride is sourced from PubChem (CID 76969389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).