6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C25H28ClNO3 — CID 50991363

IUPAC6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCOc1cc2c(c(OC)c1)C(Cc1ccc(-c3ccccc3OC)cc1)NCC2.Cl
InChIInChI=1S/C25H27NO3.ClH/c1-27-20-15-19-12-13-26-22(25(19)24(16-20)29-3)14-17-8-10-18(11-9-17)21-6-4-5-7-23(21)28-2;/h4-11,15-16,22,26H,12-14H2,1-3H3;1H
InChIKeyTZPHEOASAVXVLD-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.23
Rot. Bonds6

About 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 50991363) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID50991363
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCOc1cc2c(c(OC)c1)C(Cc1ccc(-c3ccccc3OC)cc1)NCC2.Cl
InChIInChI=1S/C25H27NO3.ClH/c1-27-20-15-19-12-13-26-22(25(19)24(16-20)29-3)14-17-8-10-18(11-9-17)21-6-4-5-7-23(21)28-2;/h4-11,15-16,22,26H,12-14H2,1-3H3;1H
InChIKeyTZPHEOASAVXVLD-UHFFFAOYSA-N
XLogP5.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 50991363) is 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is COc1cc2c(c(OC)c1)C(Cc1ccc(-c3ccccc3OC)cc1)NCC2.Cl.
What is the InChIKey of 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is TZPHEOASAVXVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3.ClH/c1-27-20-15-19-12-13-26-22(25(19)24(16-20)29-3)14-17-8-10-18(11-9-17)21-6-4-5-7-23(21)28-2;/h4-11,15-16,22,26H,12-14H2,1-3H3;1H.
What are the key properties of 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1-[[4-(2-methoxyphenyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 50991363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).