[2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate

C19H23BrN2O6S — CID 122191576

IUPAC[2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(Br)c(OC)c(OC)c1)C2
InChIInChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyAAQOREQGNICBFR-UHFFFAOYSA-N
MW487.37 g/mol
LogP2.62
Rot. Bonds7

About [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate

[2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate (PubChem CID 122191576) has the molecular formula C19H23BrN2O6S and a molecular weight of 487.37 g/mol. Its IUPAC name is [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate.

Molecular Properties

Compound Name[2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
PubChem CID122191576
Molecular FormulaC19H23BrN2O6S
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC Name[2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(Br)c(OC)c(OC)c1)C2
InChIInChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyAAQOREQGNICBFR-UHFFFAOYSA-N
XLogP2.62
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The IUPAC name of [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate (CID 122191576) is [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate.
What is the SMILES notation for [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The canonical SMILES for [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(Br)c(OC)c(OC)c1)C2.
What is the InChIKey of [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The InChIKey is AAQOREQGNICBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24).
What are the key properties of [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
[2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate has a molecular weight of 487.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate is sourced from PubChem (CID 122191576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).