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

C20H26N2O7S — CID 46201612

IUPAC[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24)
InChIKeyUCKGKYGVMDYOAQ-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.86
Rot. Bonds8

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

[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate (PubChem CID 46201612) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate.

Molecular Properties

Compound Name[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
PubChem CID46201612
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24)
InChIKeyUCKGKYGVMDYOAQ-UHFFFAOYSA-N
XLogP1.86
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The IUPAC name of [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate (CID 46201612) is [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate.
What is the SMILES notation for [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The canonical SMILES for [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The InChIKey is UCKGKYGVMDYOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h7-10H,5-6,11-12H2,1-4H3,(H2,21,23,24).
What are the key properties of [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate has a molecular weight of 438.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate is sourced from PubChem (CID 46201612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).