(11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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

C34H41N7O4S — CID 171464148

About (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-6-methylpyrimidin-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 171464148) has the molecular formula C34H41N7O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-6-methylpyrimidin-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: 171464148
• Molecular Formula: C34H41N7O4S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.29
• IUPAC Name: (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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: Cc1cc(N(C)C)nc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1
• InChI: InChI=1S/C34H41N7O4S/c1-21-11-9-12-22(2)31(21)27-17-30-38-33(36-27)39-46(43,44)26-14-10-13-24(16-26)32(42)41(25(20-45-30)18-34(4,5)6)19-28-35-23(3)15-29(37-28)40(7)8/h9-17,25H,18-20H2,1-8H3,(H,36,38,39)/t25-/m1/s1
• InChIKey: GNMIWBFZUGQAQJ-RUZDIDTESA-N
• XLogP: 5.57
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-6-methylpyrimidin-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 171464148) is (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-6-methylpyrimidin-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 Cc1cc(N(C)C)nc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1.

What is the InChIKey of (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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 GNMIWBFZUGQAQJ-RUZDIDTESA-N. The full InChI is InChI=1S/C34H41N7O4S/c1-21-11-9-12-22(2)31(21)27-17-30-38-33(36-27)39-46(43,44)26-14-10-13-24(16-26)32(42)41(25(20-45-30)18-34(4,5)6)19-28-35-23(3)15-29(37-28)40(7)8/h9-17,25H,18-20H2,1-8H3,(H,36,38,39)/t25-/m1/s1.

What are the key properties of (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-6-methylpyrimidin-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 643.81 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-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 171464148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).