(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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

C36H42N6O6S — CID 163244281

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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 163244281) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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: 163244281
• Molecular Formula: C36H42N6O6S
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.29
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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: COC1CC(Oc2cnc(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)nc2)C1
• InChI: InChI=1S/C36H42N6O6S/c1-22-9-7-10-23(2)33(22)30-16-32-40-35(39-30)41-49(44,45)29-12-8-11-24(13-29)34(43)42(25(21-47-32)17-36(3,4)5)20-31-37-18-28(19-38-31)48-27-14-26(15-27)46-6/h7-13,16,18-19,25-27H,14-15,17,20-21H2,1-6H3,(H,39,40,41)/t25-,26?,27?/m1/s1
• InChIKey: NDUDDDMNKZFHEO-FKDZAPPDSA-N
• XLogP: 5.75
• TPSA: 145.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	5.75
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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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 163244281) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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 COC1CC(Oc2cnc(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)nc2)C1.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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 NDUDDDMNKZFHEO-FKDZAPPDSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-22-9-7-10-23(2)33(22)30-16-32-40-35(39-30)41-49(44,45)29-12-8-11-24(13-29)34(43)42(25(21-47-32)17-36(3,4)5)20-31-37-18-28(19-38-31)48-27-14-26(15-27)46-6/h7-13,16,18-19,25-27H,14-15,17,20-21H2,1-6H3,(H,39,40,41)/t25-,26?,27?/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-methoxycyclobutyl)oxypyrimidin-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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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 686.84 g/mol, XLogP of 5.75, 7 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-[[5-(3-methoxycyclobutyl)oxypyrimidin-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 163244281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).