(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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

C36H42N6O5S — CID 171464692

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 171464692) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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: 171464692
• Molecular Formula: C36H42N6O5S
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.29
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnccc1N1CCOCC1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H42N6O5S/c1-24-8-6-9-25(2)33(24)30-19-32-39-35(38-30)40-48(44,45)29-11-7-10-26(18-29)34(43)42(28(23-47-32)20-36(3,4)5)22-27-21-37-13-12-31(27)41-14-16-46-17-15-41/h6-13,18-19,21,28H,14-17,20,22-23H2,1-5H3,(H,38,39,40)/t28-/m1/s1
• InChIKey: WJJQTRSJNFQBPY-MUUNZHRXSA-N
• XLogP: 5.63
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 171464692) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnccc1N1CCOCC1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 WJJQTRSJNFQBPY-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H42N6O5S/c1-24-8-6-9-25(2)33(24)30-19-32-39-35(38-30)40-48(44,45)29-11-7-10-26(18-29)34(43)42(28(23-47-32)20-36(3,4)5)22-27-21-37-13-12-31(27)41-14-16-46-17-15-41/h6-13,18-19,21,28H,14-17,20,22-23H2,1-5H3,(H,38,39,40)/t28-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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?

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 670.84 g/mol, XLogP of 5.63, 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)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)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 171464692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).