10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H31N3O4S — CID 22514587

IUPAC10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCOc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1OC
InChIInChI=1S/C26H31N3O4S/c1-16-5-7-17(8-6-16)27-25(31)26(2)15-28-19-11-12-34-23(19)14-20(28)24(30)29(26)18-9-10-21(32-3)22(13-18)33-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31)
InChIKeyNVFUXUPDGRGBDF-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.83
Rot. Bonds5

About 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514587) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID22514587
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCOc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1OC
InChIInChI=1S/C26H31N3O4S/c1-16-5-7-17(8-6-16)27-25(31)26(2)15-28-19-11-12-34-23(19)14-20(28)24(30)29(26)18-9-10-21(32-3)22(13-18)33-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31)
InChIKeyNVFUXUPDGRGBDF-UHFFFAOYSA-N
XLogP4.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(11R)-10-(3,4-dimethoxyphenyl)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903358
(11S)-N-cyclopentyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737297
N-cyclooctyl-10-(3,4-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514676
10-[(4-methoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756071
(11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737025
11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46271472
(11R)-10-(3-methoxyphenyl)-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420286
(11R)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-10-(3-propylsulfanylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737034
(11R)-10-[3-(3,5-dimethylpiperidin-1-yl)propyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 143131229
N-cyclopentyl-11-methyl-9-oxo-10-propan-2-yl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 53298919
N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756230
N-cyclohexyl-11-methyl-9-oxo-10-propan-2-yl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46271467

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514587) is 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COc1ccc(N2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1OC.
What is the InChIKey of 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is NVFUXUPDGRGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-16-5-7-17(8-6-16)27-25(31)26(2)15-28-19-11-12-34-23(19)14-20(28)24(30)29(26)18-9-10-21(32-3)22(13-18)33-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31).
What are the key properties of 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethoxyphenyl)-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).