1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C25H26BrNO4 — CID 4240818

IUPAC1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(OC)c(C2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1Br
InChIInChI=1S/C25H26BrNO4/c1-28-21-14-22(29-2)20(26)12-19(21)25-18-13-24(31-15-16-7-5-4-6-8-16)23(30-3)11-17(18)9-10-27-25/h4-8,11-14,25,27H,9-10,15H2,1-3H3
InChIKeyBRHHOLJJMPGWLL-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.29
Rot. Bonds7

About 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4240818) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID4240818
Molecular FormulaC25H26BrNO4
Molecular Weight484.39 g/mol
Exact Mass483.10
IUPAC Name1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(OC)c(C2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1Br
InChIInChI=1S/C25H26BrNO4/c1-28-21-14-22(29-2)20(26)12-19(21)25-18-13-24(31-15-16-7-5-4-6-8-16)23(30-3)11-17(18)9-10-27-25/h4-8,11-14,25,27H,9-10,15H2,1-3H3
InChIKeyBRHHOLJJMPGWLL-UHFFFAOYSA-N
XLogP5.29
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
1-(2,5-dimethylphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5035966
1-(2,3-dichlorophenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3375652
1-(2-ethoxy-3-methoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4694196
2-[[1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-diethylethanamine
CID 5163227
6-methoxy-7-phenylmethoxy-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3487799
7-ethoxy-6-methoxy-1-(3-methoxy-2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933413
7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
6-methoxy-1-[3-(2-phenylethoxy)phenyl]-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4257573
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5227811
1-(4,5-dimethoxy-2-methylphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5015514
1-[(E)-2-(2-fluoro-4,5-dimethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395748

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 4240818) is 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc(OC)c(C2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1Br.
What is the InChIKey of 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BRHHOLJJMPGWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-28-21-14-22(29-2)20(26)12-19(21)25-18-13-24(31-15-16-7-5-4-6-8-16)23(30-3)11-17(18)9-10-27-25/h4-8,11-14,25,27H,9-10,15H2,1-3H3.
What are the key properties of 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 484.39 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4240818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).