(11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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

C38H42N6O5S — CID 170401836

About (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170401836) has the molecular formula C38H42N6O5S and a molecular weight of 694.86 g/mol. Its IUPAC name is (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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: 170401836
• Molecular Formula: C38H42N6O5S
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.29
• IUPAC Name: (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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(C13CC(C1)C3c1ncc(OC3CCC3)cn1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C38H42N6O5S/c1-22(2)14-27-21-48-32-16-31(33-23(3)8-5-9-24(33)4)41-37(42-32)43-50(46,47)30-13-6-10-25(15-30)36(45)44(27)38-17-26(18-38)34(38)35-39-19-29(20-40-35)49-28-11-7-12-28/h5-6,8-10,13,15-16,19-20,22,26-28,34H,7,11-12,14,17-18,21H2,1-4H3,(H,41,42,43)/t26?,27-,34?,38?/m1/s1
• InChIKey: OUZGNXJBHMGNBV-KZZQZFNJSA-N
• XLogP: 6.48
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170401836) is (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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(C13CC(C1)C3c1ncc(OC3CCC3)cn1)[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 OUZGNXJBHMGNBV-KZZQZFNJSA-N. The full InChI is InChI=1S/C38H42N6O5S/c1-22(2)14-27-21-48-32-16-31(33-23(3)8-5-9-24(33)4)41-37(42-32)43-50(46,47)30-13-6-10-25(15-30)36(45)44(27)38-17-26(18-38)34(38)35-39-19-29(20-40-35)49-28-11-7-12-28/h5-6,8-10,13,15-16,19-20,22,26-28,34H,7,11-12,14,17-18,21H2,1-4H3,(H,41,42,43)/t26?,27-,34?,38?/m1/s1.

What are the key properties of (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 694.86 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170401836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).