(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

C25H29N3O3S — CID 129420286

IUPAC(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
SMILESCOc1cccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C25H29N3O3S/c1-16-7-4-5-10-19(16)26-24(30)25(2)15-27-20-11-12-32-22(20)14-21(27)23(29)28(25)17-8-6-9-18(13-17)31-3/h6,8-9,11-14,16,19H,4-5,7,10,15H2,1-3H3,(H,26,30)/t16-,19-,25-/m1/s1
InChIKeyHFCZEQGQRHGTMN-DNHRDODTSA-N
MW451.59 g/mol
LogP4.83
Rot. Bonds4

About (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

(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 (PubChem CID 129420286) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129420286
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(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
SMILESCOc1cccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C25H29N3O3S/c1-16-7-4-5-10-19(16)26-24(30)25(2)15-27-20-11-12-32-22(20)14-21(27)23(29)28(25)17-8-6-9-18(13-17)31-3/h6,8-9,11-14,16,19H,4-5,7,10,15H2,1-3H3,(H,26,30)/t16-,19-,25-/m1/s1
InChIKeyHFCZEQGQRHGTMN-DNHRDODTSA-N
XLogP4.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(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
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
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)-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)-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)-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-[(2,3-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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of (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?
The InChIKey is HFCZEQGQRHGTMN-DNHRDODTSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-16-7-4-5-10-19(16)26-24(30)25(2)15-27-20-11-12-32-22(20)14-21(27)23(29)28(25)17-8-6-9-18(13-17)31-3/h6,8-9,11-14,16,19H,4-5,7,10,15H2,1-3H3,(H,26,30)/t16-,19-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.59 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129420286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).