(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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

C38H48N6O5S — CID 171464536

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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 171464536) has the molecular formula C38H48N6O5S and a molecular weight of 700.91 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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: 171464536
• Molecular Formula: C38H48N6O5S
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.34
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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: COCCN(c1cccc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1)C(C)C
• InChI: InChI=1S/C38H48N6O5S/c1-25(2)43(18-19-48-8)33-17-11-15-29(39-33)23-44-30(22-38(5,6)7)24-49-34-21-32(35-26(3)12-9-13-27(35)4)40-37(41-34)42-50(46,47)31-16-10-14-28(20-31)36(44)45/h9-17,20-21,25,30H,18-19,22-24H2,1-8H3,(H,40,41,42)/t30-/m1/s1
• InChIKey: SNTOZBSLXKEUOG-SSEXGKCCSA-N
• XLogP: 6.66
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	6.66
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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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 171464536) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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 COCCN(c1cccc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1)C(C)C.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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 SNTOZBSLXKEUOG-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H48N6O5S/c1-25(2)43(18-19-48-8)33-17-11-15-29(39-33)23-44-30(22-38(5,6)7)24-49-34-21-32(35-26(3)12-9-13-27(35)4)40-37(41-34)42-50(46,47)31-16-10-14-28(20-31)36(44)45/h9-17,20-21,25,30H,18-19,22-24H2,1-8H3,(H,40,41,42)/t30-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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 700.91 g/mol, XLogP of 6.66, 9 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-[[6-[2-methoxyethyl(propan-2-yl)amino]-2-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 171464536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).