(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C36H41N7O5S — CID 171465183

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 171465183) has the molecular formula C36H41N7O5S and a molecular weight of 683.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

• Compound Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• PubChem CID: 171465183
• Molecular Formula: C36H41N7O5S
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.29
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3C[C@H]4OCC[C@H]43)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H41N7O5S/c1-22-8-6-9-23(2)33(22)28-15-32-40-35(39-28)41-49(45,46)27-11-7-10-24(14-27)34(44)42(26(21-48-32)16-36(3,4)5)19-25-17-37-18-31(38-25)43-20-30-29(43)12-13-47-30/h6-11,14-15,17-18,26,29-30H,12-13,16,19-21H2,1-5H3,(H,39,40,41)/t26-,29-,30-/m1/s1
• InChIKey: CGMYDNFPFPVYCX-KXTWMDTESA-N
• XLogP: 5.17
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 171465183) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3C[C@H]4OCC[C@H]43)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

The InChIKey is CGMYDNFPFPVYCX-KXTWMDTESA-N. The full InChI is InChI=1S/C36H41N7O5S/c1-22-8-6-9-23(2)33(22)28-15-32-40-35(39-28)41-49(45,46)27-11-7-10-24(14-27)34(44)42(26(21-48-32)16-36(3,4)5)19-25-17-37-18-31(38-25)43-20-30-29(43)12-13-47-30/h6-11,14-15,17-18,26,29-30H,12-13,16,19-21H2,1-5H3,(H,39,40,41)/t26-,29-,30-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 683.84 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(1R,5R)-2-oxa-6-azabicyclo[3.2.0]heptan-6-yl]pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 171465183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).