(11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

C41H50N6O4S — CID 171464006

About (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464006) has the molecular formula C41H50N6O4S and a molecular weight of 722.96 g/mol. Its IUPAC name is (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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: 171464006
• Molecular Formula: C41H50N6O4S
• Molecular Weight: 722.96 g/mol
• Exact Mass: 722.36
• IUPAC Name: (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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(Cc1cccc(N3CCC34CCC(C)(C)C4)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C41H50N6O4S/c1-27-11-8-12-28(2)36(27)33-22-35-44-38(43-33)45-52(49,50)32-15-9-13-29(21-32)37(48)46(31(25-51-35)23-39(3,4)5)24-30-14-10-16-34(42-30)47-20-19-41(47)18-17-40(6,7)26-41/h8-16,21-22,31H,17-20,23-26H2,1-7H3,(H,43,44,45)/t31-,41?/m1/s1
• InChIKey: ICDONIPCLUTLJM-BMVKGXSHSA-N
• XLogP: 7.95
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464006) is (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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(Cc1cccc(N3CCC34CCC(C)(C)C4)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 ICDONIPCLUTLJM-BMVKGXSHSA-N. The full InChI is InChI=1S/C41H50N6O4S/c1-27-11-8-12-28(2)36(27)33-22-35-44-38(43-33)45-52(49,50)32-15-9-13-29(21-32)37(48)46(31(25-51-35)23-39(3,4)5)24-30-14-10-16-34(42-30)47-20-19-41(47)18-17-40(6,7)26-41/h8-16,21-22,31H,17-20,23-26H2,1-7H3,(H,43,44,45)/t31-,41?/m1/s1.

What are the key properties of (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 722.96 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[6-(6,6-dimethyl-1-azaspiro[3.4]octan-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).