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

C26H31N3O3S — CID 92737216

IUPAC(11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C26H31N3O3S/c1-17-7-4-5-10-20(17)27-25(31)26(2)16-28-21-11-12-33-23(21)14-22(28)24(30)29(26)15-18-8-6-9-19(13-18)32-3/h6,8-9,11-14,17,20H,4-5,7,10,15-16H2,1-3H3,(H,27,31)/t17-,20-,26+/m0/s1
InChIKeyAFJKSSHZPJQUCW-ZZTRNUCDSA-N
MW465.62 g/mol
LogP4.82
Rot. Bonds5

About (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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-methoxyphenyl)methyl]-11-methyl-N-[(1S,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 92737216) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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-methoxyphenyl)methyl]-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID92737216
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name(11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C26H31N3O3S/c1-17-7-4-5-10-20(17)27-25(31)26(2)16-28-21-11-12-33-23(21)14-22(28)24(30)29(26)15-18-8-6-9-19(13-18)32-3/h6,8-9,11-14,17,20H,4-5,7,10,15-16H2,1-3H3,(H,27,31)/t17-,20-,26+/m0/s1
InChIKeyAFJKSSHZPJQUCW-ZZTRNUCDSA-N
XLogP4.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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

10-[(3-methoxyphenyl)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 50756266
(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737169
(11R)-10-benzyl-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 92737171
(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
(11S)-10-[(4-fluorophenyl)methyl]-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 93308426
11-methyl-N-(2-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 46271481
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420473
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
(11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420345
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
(11R)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737264

Frequently Asked Questions

What is the IUPAC name of (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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-methoxyphenyl)methyl]-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737216) is (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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-methoxyphenyl)methyl]-11-methyl-N-[(1S,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-methoxyphenyl)methyl]-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COc1cccc(CN2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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 AFJKSSHZPJQUCW-ZZTRNUCDSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-17-7-4-5-10-20(17)27-25(31)26(2)16-28-21-11-12-33-23(21)14-22(28)24(30)29(26)15-18-8-6-9-19(13-18)32-3/h6,8-9,11-14,17,20H,4-5,7,10,15-16H2,1-3H3,(H,27,31)/t17-,20-,26+/m0/s1.
What are the key properties of (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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-methoxyphenyl)methyl]-11-methyl-N-[(1S,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 465.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,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 92737216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).