(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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

C31H33N5O5S — CID 171464828

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 171464828) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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: (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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: 171464828
• Molecular Formula: C31H33N5O5S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.22
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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(Cc1ccc(=O)[nH]c1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C31H33N5O5S/c1-19(2)13-24-18-41-28-15-26(29-20(3)7-5-8-21(29)4)33-31(34-28)35-42(39,40)25-10-6-9-23(14-25)30(38)36(24)17-22-11-12-27(37)32-16-22/h5-12,14-16,19,24H,13,17-18H2,1-4H3,(H,32,37)(H,33,34,35)/t24-/m1/s1
• InChIKey: JTVDXASRJYUFKW-XMMPIXPASA-N
• XLogP: 4.70
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 171464828) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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(Cc1ccc(=O)[nH]c1)[C@H](CC(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 JTVDXASRJYUFKW-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-19(2)13-24-18-41-28-15-26(29-20(3)7-5-8-21(29)4)33-31(34-28)35-42(39,40)25-10-6-9-23(14-25)30(38)36(24)17-22-11-12-27(37)32-16-22/h5-12,14-16,19,24H,13,17-18H2,1-4H3,(H,32,37)(H,33,34,35)/t24-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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?

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 587.70 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-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 171464828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).