1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C27H30BrNO5 — CID 42603579

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(Br)c(CC2NCCc3c2cc(OCc2ccccc2)c(OC)c3OC)cc1OC
InChIInChI=1S/C27H30BrNO5/c1-30-23-13-18(21(28)15-24(23)31-2)12-22-20-14-25(34-16-17-8-6-5-7-9-17)27(33-4)26(32-3)19(20)10-11-29-22/h5-9,13-15,22,29H,10-12,16H2,1-4H3
InChIKeySROXSJUFLSPVID-UHFFFAOYSA-N
MW528.44 g/mol
LogP5.49
Rot. Bonds9

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 42603579) has the molecular formula C27H30BrNO5 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID42603579
Molecular FormulaC27H30BrNO5
Molecular Weight528.44 g/mol
Exact Mass527.13
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(Br)c(CC2NCCc3c2cc(OCc2ccccc2)c(OC)c3OC)cc1OC
InChIInChI=1S/C27H30BrNO5/c1-30-23-13-18(21(28)15-24(23)31-2)12-22-20-14-25(34-16-17-8-6-5-7-9-17)27(33-4)26(32-3)19(20)10-11-29-22/h5-9,13-15,22,29H,10-12,16H2,1-4H3
InChIKeySROXSJUFLSPVID-UHFFFAOYSA-N
XLogP5.49
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

[6-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-methoxy-3-phenylmethoxyphenyl]methanol
CID 156705593
1-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 90073381
1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4011092
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4240818
7-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 123330032
1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278
(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl-cyclopentylazanium
CID 7454835
7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
3-(4-bromo-5-methoxy-2-phenylmethoxyphenyl)azetidine
CID 166080761
6,7-dimethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 19610313

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 42603579) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc(Br)c(CC2NCCc3c2cc(OCc2ccccc2)c(OC)c3OC)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SROXSJUFLSPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO5/c1-30-23-13-18(21(28)15-24(23)31-2)12-22-20-14-25(34-16-17-8-6-5-7-9-17)27(33-4)26(32-3)19(20)10-11-29-22/h5-9,13-15,22,29H,10-12,16H2,1-4H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 528.44 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 42603579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).