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

C21H26BrNO4 — CID 4275172

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1cc(OC)c(OC)cc1Br)NCC2
InChIInChI=1S/C21H26BrNO4/c1-5-26-19-9-13-7-8-23-21(14(13)10-20(19)27-6-2)15-11-17(24-3)18(25-4)12-16(15)22/h9-12,21,23H,5-8H2,1-4H3
InChIKeyQZOWSGFQNCCZEG-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.50
Rot. Bonds7

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

1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4275172) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID4275172
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1cc(OC)c(OC)cc1Br)NCC2
InChIInChI=1S/C21H26BrNO4/c1-5-26-19-9-13-7-8-23-21(14(13)10-20(19)27-6-2)15-11-17(24-3)18(25-4)12-16(15)22/h9-12,21,23H,5-8H2,1-4H3
InChIKeyQZOWSGFQNCCZEG-UHFFFAOYSA-N
XLogP4.50
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Drotaverine
CID 1712095
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Drotaverine Hydrochloride
CID 6437861
(+-)-Pavine
CID 419775
6,7-Diethoxy-1-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3519554
(+-)-Tetrahydropapaverine
CID 5418
DL-6'-Bromolaudanosine
CID 271325
Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1)
CID 16667431
(1~{s})-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 639354
1-(2-bromophenyl)-6,7-dimethoxy-1,4-dihydro-3(2H)-isoquinolinone
CID 3848893
1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 429442
1-(4-Bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 606093

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (CID 4275172) is 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(c1cc(OC)c(OC)cc1Br)NCC2.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is QZOWSGFQNCCZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-5-26-19-9-13-7-8-23-21(14(13)10-20(19)27-6-2)15-11-17(24-3)18(25-4)12-16(15)22/h9-12,21,23H,5-8H2,1-4H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 436.35 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4275172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).