(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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

C38H46N6O4S — CID 171464834

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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 171464834) has the molecular formula C38H46N6O4S and a molecular weight of 682.89 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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: 171464834
• Molecular Formula: C38H46N6O4S
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.33
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cccc(N3[C@H](C)CC[C@@H]3C)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C38H46N6O4S/c1-24-11-8-12-25(2)35(24)32-20-34-41-37(40-32)42-49(46,47)31-15-9-13-28(19-31)36(45)43(30(23-48-34)21-38(5,6)7)22-29-14-10-16-33(39-29)44-26(3)17-18-27(44)4/h8-16,19-20,26-27,30H,17-18,21-23H2,1-7H3,(H,40,41,42)/t26-,27+,30-/m1/s1
• InChIKey: TUAFRLSIVDIYRP-HRHHFINDSA-N
• XLogP: 7.17
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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 171464834) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cccc(N3[C@H](C)CC[C@@H]3C)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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 TUAFRLSIVDIYRP-HRHHFINDSA-N. The full InChI is InChI=1S/C38H46N6O4S/c1-24-11-8-12-25(2)35(24)32-20-34-41-37(40-32)42-49(46,47)31-15-9-13-28(19-31)36(45)43(30(23-48-34)21-38(5,6)7)22-29-14-10-16-33(39-29)44-26(3)17-18-27(44)4/h8-16,19-20,26-27,30H,17-18,21-23H2,1-7H3,(H,40,41,42)/t26-,27+,30-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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 682.89 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-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 171464834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).