(11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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

C38H47N7O4S — CID 163244880

About (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 163244880) has the molecular formula C38H47N7O4S and a molecular weight of 697.91 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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: 163244880
• Molecular Formula: C38H47N7O4S
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.34
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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(Cc1ncc(N3CCC(C)(C)CC3)cn1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C38H47N7O4S/c1-25-10-8-11-26(2)34(25)31-19-33-42-36(41-31)43-50(47,48)30-13-9-12-27(18-30)35(46)45(28(24-49-33)20-37(3,4)5)23-32-39-21-29(22-40-32)44-16-14-38(6,7)15-17-44/h8-13,18-19,21-22,28H,14-17,20,23-24H2,1-7H3,(H,41,42,43)/t28-/m1/s1
• InChIKey: IFOOOQDMZARDNI-MUUNZHRXSA-N
• XLogP: 6.82
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 163244880) is (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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(Cc1ncc(N3CCC(C)(C)CC3)cn1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 IFOOOQDMZARDNI-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H47N7O4S/c1-25-10-8-11-26(2)34(25)31-19-33-42-36(41-31)43-50(47,48)30-13-9-12-27(18-30)35(46)45(28(24-49-33)20-37(3,4)5)23-32-39-21-29(22-40-32)44-16-14-38(6,7)15-17-44/h8-13,18-19,21-22,28H,14-17,20,23-24H2,1-7H3,(H,41,42,43)/t28-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 697.91 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-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 163244880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).