(11R)-12-[[4-[dicyclopropylmethyl(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

C39H47N7O4S — CID 171464427

About (11R)-12-[[4-[dicyclopropylmethyl(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-[dicyclopropylmethyl(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 171464427) has the molecular formula C39H47N7O4S and a molecular weight of 709.92 g/mol. Its IUPAC name is (11R)-12-[[4-[dicyclopropylmethyl(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-[dicyclopropylmethyl(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: 171464427
• Molecular Formula: C39H47N7O4S
• Molecular Weight: 709.92 g/mol
• Exact Mass: 709.34
• IUPAC Name: (11R)-12-[[4-[dicyclopropylmethyl(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)C(C3CC3)C3CC3)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C39H47N7O4S/c1-24-9-7-10-25(2)35(24)31-20-34-43-38(41-31)44-51(48,49)30-12-8-11-28(19-30)37(47)46(29(23-50-34)21-39(3,4)5)22-32-40-18-17-33(42-32)45(6)36(26-13-14-26)27-15-16-27/h7-12,17-20,26-27,29,36H,13-16,21-23H2,1-6H3,(H,41,43,44)/t29-/m1/s1
• InChIKey: AVGUQKDAPQKITB-GDLZYMKVSA-N
• XLogP: 6.82
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.92
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[4-[dicyclopropylmethyl(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-[dicyclopropylmethyl(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 171464427) is (11R)-12-[[4-[dicyclopropylmethyl(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-[dicyclopropylmethyl(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-[dicyclopropylmethyl(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)C(C3CC3)C3CC3)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[[4-[dicyclopropylmethyl(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 AVGUQKDAPQKITB-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H47N7O4S/c1-24-9-7-10-25(2)35(24)31-20-34-43-38(41-31)44-51(48,49)30-12-8-11-28(19-30)37(47)46(29(23-50-34)21-39(3,4)5)22-32-40-18-17-33(42-32)45(6)36(26-13-14-26)27-15-16-27/h7-12,17-20,26-27,29,36H,13-16,21-23H2,1-6H3,(H,41,43,44)/t29-/m1/s1.

What are the key properties of (11R)-12-[[4-[dicyclopropylmethyl(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-[dicyclopropylmethyl(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 709.92 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[[4-[dicyclopropylmethyl(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 171464427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).