11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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

C38H47N7O5S — CID 163242914

About 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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

11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 163242914) has the molecular formula C38H47N7O5S and a molecular weight of 713.91 g/mol. Its IUPAC name is 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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: 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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: 163242914
• Molecular Formula: C38H47N7O5S
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.34
• IUPAC Name: 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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: Cc1cccc(C(C)C)c1-c1nc2nc(c1C)OCC(CC(C)(C)C)N(Cc1ncc(N3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C38H47N7O5S/c1-24(2)31-13-8-10-25(3)33(31)34-26(4)35-42-37(41-34)43-51(47,48)30-12-9-11-27(18-30)36(46)45(28(23-50-35)19-38(5,6)7)22-32-39-20-29(21-40-32)44-14-16-49-17-15-44/h8-13,18,20-21,24,28H,14-17,19,22-23H2,1-7H3,(H,41,42,43)
• InChIKey: YANKAHCPUKLHDW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 139.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 163242914) is 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 Cc1cccc(C(C)C)c1-c1nc2nc(c1C)OCC(CC(C)(C)C)N(Cc1ncc(N3CCOCC3)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.

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

What are the key properties of 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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?

11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 713.91 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,2-dimethylpropyl)-7-methyl-6-(2-methyl-6-propan-2-ylphenyl)-12-[(5-morpholin-4-ylpyrimidin-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 163242914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).