(11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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

C37H43N7O4S — CID 171464035

About (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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 171464035) has the molecular formula C37H43N7O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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: 171464035
• Molecular Formula: C37H43N7O4S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.31
• IUPAC Name: (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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(Cc1nccc(N(C)C34CC(C3)C4)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C37H43N7O4S/c1-23-9-7-10-24(2)33(23)29-16-32-41-35(39-29)42-49(46,47)28-12-8-11-26(15-28)34(45)44(27(22-48-32)20-36(3,4)5)21-30-38-14-13-31(40-30)43(6)37-17-25(18-37)19-37/h7-16,25,27H,17-22H2,1-6H3,(H,39,41,42)/t25?,27-,37?/m1/s1
• InChIKey: MYPVIYSMLWQUTF-OSFXGEPFSA-N
• XLogP: 6.18
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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 171464035) is (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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(Cc1nccc(N(C)C34CC(C3)C4)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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 MYPVIYSMLWQUTF-OSFXGEPFSA-N. The full InChI is InChI=1S/C37H43N7O4S/c1-23-9-7-10-24(2)33(23)29-16-32-41-35(39-29)42-49(46,47)28-12-8-11-26(15-28)34(45)44(27(22-48-32)20-36(3,4)5)21-30-38-14-13-31(40-30)43(6)37-17-25(18-37)19-37/h7-16,25,27H,17-22H2,1-6H3,(H,39,41,42)/t25?,27-,37?/m1/s1.

What are the key properties of (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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 681.86 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[4-[1-bicyclo[1.1.1]pentanyl(methyl)amino]pyrimidin-2-yl]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 171464035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).