(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

C28H35N3O2S — CID 98469839

IUPAC(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
SMILESCC(C)c1ccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C28H35N3O2S/c1-17(2)20-9-11-21(12-10-20)31-26(32)24-15-25-23(13-14-34-25)30(24)16-28(31,5)27(33)29-22-8-6-7-18(3)19(22)4/h9-15,17-19,22H,6-8,16H2,1-5H3,(H,29,33)/t18-,19+,22+,28+/m0/s1
InChIKeyKEJOMSSPBZANRO-BYNRPDJYSA-N
MW477.67 g/mol
LogP6.19
Rot. Bonds4

About (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

(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 (PubChem CID 98469839) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98469839
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name(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
SMILESCC(C)c1ccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C28H35N3O2S/c1-17(2)20-9-11-21(12-10-20)31-26(32)24-15-25-23(13-14-34-25)30(24)16-28(31,5)27(33)29-22-8-6-7-18(3)19(22)4/h9-15,17-19,22H,6-8,16H2,1-5H3,(H,29,33)/t18-,19+,22+,28+/m0/s1
InChIKeyKEJOMSSPBZANRO-BYNRPDJYSA-N
XLogP6.19
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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-(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)-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)-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)-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-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129419731
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92738066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc(N2C(=O)c3cc4sccc4n3C[C@]2(C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of (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?
The InChIKey is KEJOMSSPBZANRO-BYNRPDJYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-17(2)20-9-11-21(12-10-20)31-26(32)24-15-25-23(13-14-34-25)30(24)16-28(31,5)27(33)29-22-8-6-7-18(3)19(22)4/h9-15,17-19,22H,6-8,16H2,1-5H3,(H,29,33)/t18-,19+,22+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.67 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98469839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).