[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate

C20H22N2O9S — CID 86302385

IUPAC[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C20H22N2O9S/c1-27-14-10-13-11(7-15(14)31-32(21,25)26)5-6-22(20(13)24)19(23)12-8-16(28-2)18(30-4)17(9-12)29-3/h7-10H,5-6H2,1-4H3,(H2,21,25,26)
InChIKeyAPSGSMKZEXCRQA-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.14
Rot. Bonds7

About [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate

[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate (PubChem CID 86302385) has the molecular formula C20H22N2O9S and a molecular weight of 466.47 g/mol. Its IUPAC name is [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate.

Molecular Properties

Compound Name[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate
PubChem CID86302385
Molecular FormulaC20H22N2O9S
Molecular Weight466.47 g/mol
Exact Mass466.10
IUPAC Name[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C20H22N2O9S/c1-27-14-10-13-11(7-15(14)31-32(21,25)26)5-6-22(20(13)24)19(23)12-8-16(28-2)18(30-4)17(9-12)29-3/h7-10H,5-6H2,1-4H3,(H2,21,25,26)
InChIKeyAPSGSMKZEXCRQA-UHFFFAOYSA-N
XLogP1.14
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate?
The IUPAC name of [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate (CID 86302385) is [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate.
What is the SMILES notation for [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate?
The canonical SMILES for [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C2=O.
What is the InChIKey of [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate?
The InChIKey is APSGSMKZEXCRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O9S/c1-27-14-10-13-11(7-15(14)31-32(21,25)26)5-6-22(20(13)24)19(23)12-8-16(28-2)18(30-4)17(9-12)29-3/h7-10H,5-6H2,1-4H3,(H2,21,25,26).
What are the key properties of [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate?
[7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate has a molecular weight of 466.47 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-1-oxo-2-(3,4,5-trimethoxybenzoyl)-3,4-dihydroisoquinolin-6-yl] sulfamate is sourced from PubChem (CID 86302385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).