N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide

C26H30N2O7S2 — CID 95402691

IUPACN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyZHRUQGSDRAEIQM-GOSISDBHSA-N
MW546.67 g/mol
LogP3.72
Rot. Bonds10

About N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide

N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide (PubChem CID 95402691) has the molecular formula C26H30N2O7S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
PubChem CID95402691
Molecular FormulaC26H30N2O7S2
Molecular Weight546.67 g/mol
Exact Mass546.15
IUPAC NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29)/t18-/m1/s1
InChIKeyZHRUQGSDRAEIQM-GOSISDBHSA-N
XLogP3.72
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6,7-Dimethoxy-3-(4-methoxy-phenyl)-quinoline
CID 9882618
Rpr-101511
CID 9903563
5-(6,7-Dimethoxy-quinolin-3-yl)-1H-pyridin-2-one
CID 11778521
ST037656
CID 276146
4-(3-Acetamidophenylamino)-6,7-dimethoxy-3-quinolinecarbonitrile
CID 5328872
3-(3,4-Dimethoxy-phenyl)-6,7-dimethoxy-quinoline
CID 10336427
6,7-Dimethoxy-3-(3-methoxy-phenyl)-quinoline
CID 10447210
6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide
CID 162643804
N-{2-[(6,7-dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}ethanesulfonamide
CID 1253389
Ethyl (2-((6,7-dimethoxyisoquinolin-1-yl)methyl)-4,5-dimethoxyphenyl)carbamate
CID 1517107
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-quinolin-8-ylsulfanylacetamide
CID 1103381
1-Benzylsulfonyl-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]urea
CID 155518881

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide (CID 95402691) is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The canonical SMILES for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide is COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The InChIKey is ZHRUQGSDRAEIQM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29)/t18-/m1/s1.
What are the key properties of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide has a molecular weight of 546.67 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide is sourced from PubChem (CID 95402691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).