(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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

C38H45N7O5S — CID 169233595

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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 169233595) has the molecular formula C38H45N7O5S and a molecular weight of 711.89 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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: 169233595
• Molecular Formula: C38H45N7O5S
• Molecular Weight: 711.89 g/mol
• Exact Mass: 711.32
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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(Cc1cnc3cc(C(C)C)n(CCO)c3n1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C38H45N7O5S/c1-23(2)32-17-31-35(44(32)14-15-46)40-27(20-39-31)21-45-28(19-38(5,6)7)22-50-33-18-30(34-24(3)10-8-11-25(34)4)41-37(42-33)43-51(48,49)29-13-9-12-26(16-29)36(45)47/h8-13,16-18,20,23,28,46H,14-15,19,21-22H2,1-7H3,(H,41,42,43)/t28-/m1/s1
• InChIKey: OWCGCWPYEXACCR-MUUNZHRXSA-N
• XLogP: 6.26
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.89
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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 169233595) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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(Cc1cnc3cc(C(C)C)n(CCO)c3n1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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 OWCGCWPYEXACCR-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H45N7O5S/c1-23(2)32-17-31-35(44(32)14-15-46)40-27(20-39-31)21-45-28(19-38(5,6)7)22-50-33-18-30(34-24(3)10-8-11-25(34)4)41-37(42-33)43-51(48,49)29-13-9-12-26(16-29)36(45)47/h8-13,16-18,20,23,28,46H,14-15,19,21-22H2,1-7H3,(H,41,42,43)/t28-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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 711.89 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(2-hydroxyethyl)-6-propan-2-ylpyrrolo[2,3-b]pyrazin-3-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 169233595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).