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

C28H35N3O3S — CID 129420365

IUPAC(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCOc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C28H35N3O3S/c1-5-34-24-12-7-6-10-20(24)16-31-26(32)23-15-25-22(13-14-35-25)30(23)17-28(31,4)27(33)29-21-11-8-9-18(2)19(21)3/h6-7,10,12-15,18-19,21H,5,8-9,11,16-17H2,1-4H3,(H,29,33)/t18-,19+,21+,28+/m0/s1
InChIKeyOMNPXYRZBNSDJQ-DTPDOXNCSA-N
MW493.67 g/mol
LogP5.46
Rot. Bonds6

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

(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 129420365) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID129420365
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCOc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C28H35N3O3S/c1-5-34-24-12-7-6-10-20(24)16-31-26(32)23-15-25-22(13-14-35-25)30(23)17-28(31,4)27(33)29-21-11-8-9-18(2)19(21)3/h6-7,10,12-15,18-19,21H,5,8-9,11,16-17H2,1-4H3,(H,29,33)/t18-,19+,21+,28+/m0/s1
InChIKeyOMNPXYRZBNSDJQ-DTPDOXNCSA-N
XLogP5.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-11-methyl-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 92737146
(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420410
(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
(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
(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
(11R)-11-methyl-N-[(1S,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 92737262
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)-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757242
(11S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-10-(pyridin-3-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 124772059
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-11-methyl-10-(3-methylbutyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420233
(11R)-10-[(2-ethoxyphenyl)methyl]-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 129420285
(11R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92738051

Frequently Asked Questions

What is the IUPAC name of (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 129420365) is (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCOc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is OMNPXYRZBNSDJQ-DTPDOXNCSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-5-34-24-12-7-6-10-20(24)16-31-26(32)23-15-25-22(13-14-35-25)30(23)17-28(31,4)27(33)29-21-11-8-9-18(2)19(21)3/h6-7,10,12-15,18-19,21H,5,8-9,11,16-17H2,1-4H3,(H,29,33)/t18-,19+,21+,28+/m0/s1.
What are the key properties of (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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 493.67 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-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 129420365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).