[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate

C22H21N3O5S — CID 118543746

IUPAC[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate
SMILESCOc1cc2c(Cc3ccc4cccc(OS(N)(=O)=O)c4n3)cnc(C)c2cc1OC
InChIInChI=1S/C22H21N3O5S/c1-13-17-10-20(28-2)21(29-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(22(14)25-16)30-31(23,26)27/h4-8,10-12H,9H2,1-3H3,(H2,23,26,27)
InChIKeyIDKOCMYZPAERLO-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.28
Rot. Bonds6

About [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate

[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate (PubChem CID 118543746) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate.

Molecular Properties

Compound Name[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate
PubChem CID118543746
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate
SMILESCOc1cc2c(Cc3ccc4cccc(OS(N)(=O)=O)c4n3)cnc(C)c2cc1OC
InChIInChI=1S/C22H21N3O5S/c1-13-17-10-20(28-2)21(29-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(22(14)25-16)30-31(23,26)27/h4-8,10-12H,9H2,1-3H3,(H2,23,26,27)
InChIKeyIDKOCMYZPAERLO-UHFFFAOYSA-N
XLogP3.28
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate with MolForge

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Related Compounds

2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-ol
CID 90117756
2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide
CID 74538929
2-[2-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]quinolin-8-yl]oxyacetaldehyde;methanamine
CID 144620309
ethyl 2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetate
CID 74539328
4-[(8-ethoxyquinolin-2-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 158617122
2-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethanol
CID 90117802
2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide;dihydrochloride
CID 118114796
1-ethyl-6,7-dimethoxy-4-[[8-(trifluoromethylsulfanyloxy)quinolin-2-yl]methyl]isoquinoline
CID 144620263
N-[2-[2-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]quinolin-8-yl]oxyethyl]acetamide
CID 90131174
(2,6-dimethoxyphenyl) sulfamate
CID 86254316
2-[(8-methoxyquinolin-2-yl)methylamino]ethanesulfonamide
CID 80702043
4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride
CID 74539561

Frequently Asked Questions

What is the IUPAC name of [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate?
The IUPAC name of [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate (CID 118543746) is [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate.
What is the SMILES notation for [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate?
The canonical SMILES for [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate is COc1cc2c(Cc3ccc4cccc(OS(N)(=O)=O)c4n3)cnc(C)c2cc1OC.
What is the InChIKey of [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate?
The InChIKey is IDKOCMYZPAERLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-13-17-10-20(28-2)21(29-3)11-18(17)15(12-24-13)9-16-8-7-14-5-4-6-19(22(14)25-16)30-31(23,26)27/h4-8,10-12H,9H2,1-3H3,(H2,23,26,27).
What are the key properties of [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate?
[2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate has a molecular weight of 439.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]quinolin-8-yl] sulfamate is sourced from PubChem (CID 118543746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).