(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

C26H31N3O4S — CID 92903358

IUPAC(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
SMILESCOc1ccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C26H31N3O4S/c1-16-7-5-6-8-18(16)27-25(31)26(2)15-28-19-11-12-34-23(19)14-20(28)24(30)29(26)17-9-10-21(32-3)22(13-17)33-4/h9-14,16,18H,5-8,15H2,1-4H3,(H,27,31)/t16-,18+,26+/m0/s1
InChIKeyJGCOVLNVYOWKNQ-ZTBAGHRESA-N
MW481.62 g/mol
LogP4.83
Rot. Bonds5

About (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

(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 (PubChem CID 92903358) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92903358
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C26H31N3O4S/c1-16-7-5-6-8-18(16)27-25(31)26(2)15-28-19-11-12-34-23(19)14-20(28)24(30)29(26)17-9-10-21(32-3)22(13-17)33-4/h9-14,16,18H,5-8,15H2,1-4H3,(H,27,31)/t16-,18+,26+/m0/s1
InChIKeyJGCOVLNVYOWKNQ-ZTBAGHRESA-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

Analyze (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 with MolForge

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Related Compounds

(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
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
(11R)-10-(3,4-dimethoxyphenyl)-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420362
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737126
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737125
10-(2-methoxyethyl)-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756265
11-methyl-N-(2-methylcyclohexyl)-9-oxo-10-propyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756252
10-[(2,3-dimethoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756216
N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514612
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-10-(4-propan-2-ylphenyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 98469839
(11R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-10-(3,5-dimethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 93049450
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of (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?
The InChIKey is JGCOVLNVYOWKNQ-ZTBAGHRESA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-16-7-5-6-8-18(16)27-25(31)26(2)15-28-19-11-12-34-23(19)14-20(28)24(30)29(26)17-9-10-21(32-3)22(13-17)33-4/h9-14,16,18H,5-8,15H2,1-4H3,(H,27,31)/t16-,18+,26+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 92903358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).