(11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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

C39H51N5O5S — CID 163245445

About (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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 163245445) has the molecular formula C39H51N5O5S and a molecular weight of 701.93 g/mol. Its IUPAC name is (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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: 163245445
• Molecular Formula: C39H51N5O5S
• Molecular Weight: 701.93 g/mol
• Exact Mass: 701.36
• IUPAC Name: (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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(C1CC3(CC(N4C[C@@H](C)O[C@@H](C)C4)C3)C1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C39H51N5O5S/c1-24-10-8-11-25(2)35(24)33-15-34-41-37(40-33)42-50(46,47)32-13-9-12-28(14-32)36(45)44(31(23-48-34)16-38(5,6)7)30-19-39(20-30)17-29(18-39)43-21-26(3)49-27(4)22-43/h8-15,26-27,29-31H,16-23H2,1-7H3,(H,40,41,42)/t26-,27+,29?,30?,31-,39?/m1/s1
• InChIKey: WQVABAQRMMUOSI-AQNVKASSSA-N
• XLogP: 6.62
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.93
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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 163245445) is (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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(C1CC3(CC(N4C[C@@H](C)O[C@@H](C)C4)C3)C1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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 WQVABAQRMMUOSI-AQNVKASSSA-N. The full InChI is InChI=1S/C39H51N5O5S/c1-24-10-8-11-25(2)35(24)33-15-34-41-37(40-33)42-50(46,47)32-13-9-12-28(14-32)36(45)44(31(23-48-34)16-38(5,6)7)30-19-39(20-30)17-29(18-39)43-21-26(3)49-27(4)22-43/h8-15,26-27,29-31H,16-23H2,1-7H3,(H,40,41,42)/t26-,27+,29?,30?,31-,39?/m1/s1.

What are the key properties of (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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 701.93 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]spiro[3.3]heptan-2-yl]-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 163245445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).