(11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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

C39H47N7O4S — CID 171465089

About (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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 171465089) has the molecular formula C39H47N7O4S and a molecular weight of 709.92 g/mol. Its IUPAC name is (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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: 171465089
• Molecular Formula: C39H47N7O4S
• Molecular Weight: 709.92 g/mol
• Exact Mass: 709.34
• IUPAC Name: (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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(N3CCCC[C@H]3C)n1)[C@H](CC1CC(C)(C)C1)CO2
• InChI: InChI=1S/C39H47N7O4S/c1-25-10-8-11-26(2)36(25)33-18-35-43-38(42-33)44-51(48,49)32-14-9-13-29(17-32)37(47)46(31(24-50-35)16-28-19-39(4,5)20-28)23-30-21-40-22-34(41-30)45-15-7-6-12-27(45)3/h8-11,13-14,17-18,21-22,27-28,31H,6-7,12,15-16,19-20,23-24H2,1-5H3,(H,42,43,44)/t27-,31-/m1/s1
• InChIKey: LCMYYQHFDJGKNJ-DLFZDVPBSA-N
• XLogP: 6.96
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.92
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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 171465089) is (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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(N3CCCC[C@H]3C)n1)[C@H](CC1CC(C)(C)C1)CO2.

What is the InChIKey of (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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 LCMYYQHFDJGKNJ-DLFZDVPBSA-N. The full InChI is InChI=1S/C39H47N7O4S/c1-25-10-8-11-26(2)36(25)33-18-35-43-38(42-33)44-51(48,49)32-14-9-13-29(17-32)37(47)46(31(24-50-35)16-28-19-39(4,5)20-28)23-30-21-40-22-34(41-30)45-15-7-6-12-27(45)3/h8-11,13-14,17-18,21-22,27-28,31H,6-7,12,15-16,19-20,23-24H2,1-5H3,(H,42,43,44)/t27-,31-/m1/s1.

What are the key properties of (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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 709.92 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-[(3,3-dimethylcyclobutyl)methyl]-6-(2,6-dimethylphenyl)-12-[[6-[(2R)-2-methylpiperidin-1-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 171465089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).