6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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

C38H47N7O5S — CID 167013052

About 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 167013052) has the molecular formula C38H47N7O5S and a molecular weight of 713.91 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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: 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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: 167013052
• Molecular Formula: C38H47N7O5S
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.34
• IUPAC Name: 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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(Cc1cncc(N(C(C)C)C3CCOC3)n1)C(CC(C)(C)C)CO2
• InChI: InChI=1S/C38H47N7O5S/c1-24(2)45(29-14-15-49-22-29)33-20-39-19-28(40-33)21-44-30(18-38(5,6)7)23-50-34-17-32(35-25(3)10-8-11-26(35)4)41-37(42-34)43-51(47,48)31-13-9-12-27(16-31)36(44)46/h8-13,16-17,19-20,24,29-30H,14-15,18,21-23H2,1-7H3,(H,41,42,43)
• InChIKey: UGHIQEPMAUFWLT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 167013052) is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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(Cc1cncc(N(C(C)C)C3CCOC3)n1)C(CC(C)(C)C)CO2.

What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 UGHIQEPMAUFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O5S/c1-24(2)45(29-14-15-49-22-29)33-20-39-19-28(40-33)21-44-30(18-38(5,6)7)23-50-34-17-32(35-25(3)10-8-11-26(35)4)41-37(42-34)43-51(47,48)31-13-9-12-27(16-31)36(44)46/h8-13,16-17,19-20,24,29-30H,14-15,18,21-23H2,1-7H3,(H,41,42,43).

What are the key properties of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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?

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 713.91 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[6-[oxolan-3-yl(propan-2-yl)amino]pyrazin-2-yl]methyl]-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 167013052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).