1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C18H20BrNO3 — CID 3969108

IUPAC1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cc(Br)ccc1OC)NCC2
InChIInChI=1S/C18H20BrNO3/c1-21-15-5-4-12(19)9-14(15)18-13-10-17(23-3)16(22-2)8-11(13)6-7-20-18/h4-5,8-10,18,20H,6-7H2,1-3H3
InChIKeyKMXYKKABKDEAOS-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.71
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3969108) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3969108
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cc(Br)ccc1OC)NCC2
InChIInChI=1S/C18H20BrNO3/c1-21-15-5-4-12(19)9-14(15)18-13-10-17(23-3)16(22-2)8-11(13)6-7-20-18/h4-5,8-10,18,20H,6-7H2,1-3H3
InChIKeyKMXYKKABKDEAOS-UHFFFAOYSA-N
XLogP3.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
1-(2,5-dimethoxyphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5145855
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498
1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3998225
3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 5144636
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4240818
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
2-(5-bromo-2-methoxyphenyl)piperazine
CID 82093166

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 3969108) is 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(c1cc(Br)ccc1OC)NCC2.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KMXYKKABKDEAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-21-15-5-4-12(19)9-14(15)18-13-10-17(23-3)16(22-2)8-11(13)6-7-20-18/h4-5,8-10,18,20H,6-7H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 378.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3969108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).