(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

C27H33N3O2S — CID 92737146

About (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

(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 (PubChem CID 92737146) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 92737146
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: (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
• SMILES: Cc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
• InChI: InChI=1S/C27H33N3O2S/c1-17-9-7-11-21(19(17)3)28-26(32)27(4)16-29-22-12-13-33-24(22)14-23(29)25(31)30(27)15-20-10-6-5-8-18(20)2/h5-6,8,10,12-14,17,19,21H,7,9,11,15-16H2,1-4H3,(H,28,32)/t17-,19+,21+,27+/m0/s1
• InChIKey: AUVROOJLRQPMHM-VLSCCVFBSA-N
• XLogP: 5.37
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccccc1CN1C(=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]-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?

The InChIKey is AUVROOJLRQPMHM-VLSCCVFBSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-17-9-7-11-21(19(17)3)28-26(32)27(4)16-29-22-12-13-33-24(22)14-23(29)25(31)30(27)15-20-10-6-5-8-18(20)2/h5-6,8,10,12-14,17,19,21H,7,9,11,15-16H2,1-4H3,(H,28,32)/t17-,19+,21+,27+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 463.65 g/mol, XLogP of 5.37, 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-10-[(2-methylphenyl)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 92737146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).