(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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

C37H45N7O4S — CID 171464459

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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 171464459) has the molecular formula C37H45N7O4S and a molecular weight of 683.88 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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: 171464459
• Molecular Formula: C37H45N7O4S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.33
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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(Cc1nccc(N3CCC(C)(C)C3)n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C37H45N7O4S/c1-24-10-8-11-25(2)33(24)29-19-32-41-35(39-29)42-49(46,47)28-13-9-12-26(18-28)34(45)44(27(22-48-32)20-36(3,4)5)21-30-38-16-14-31(40-30)43-17-15-37(6,7)23-43/h8-14,16,18-19,27H,15,17,20-23H2,1-7H3,(H,39,41,42)/t27-/m1/s1
• InChIKey: TXKJWCDWGYLUBH-HHHXNRCGSA-N
• XLogP: 6.43
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	6.43
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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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 171464459) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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(Cc1nccc(N3CCC(C)(C)C3)n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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 TXKJWCDWGYLUBH-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H45N7O4S/c1-24-10-8-11-25(2)33(24)29-19-32-41-35(39-29)42-49(46,47)28-13-9-12-26(18-28)34(45)44(27(22-48-32)20-36(3,4)5)21-30-38-16-14-31(40-30)43-17-15-37(6,7)23-43/h8-14,16,18-19,27H,15,17,20-23H2,1-7H3,(H,39,41,42)/t27-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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 683.88 g/mol, XLogP of 6.43, 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-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]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 171464459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).