(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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

C38H49N7O5S — CID 171464616

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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
SMILESCOC[C@H](C(C)C)N(C)c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1
InChIInChI=1S/C38H49N7O5S/c1-24(2)32(23-49-9)44(8)33-20-39-19-28(40-33)21-45-29(18-38(5,6)7)22-50-34-17-31(35-25(3)12-10-13-26(35)4)41-37(42-34)43-51(47,48)30-15-11-14-27(16-30)36(45)46/h10-17,19-20,24,29,32H,18,21-23H2,1-9H3,(H,41,42,43)/t29-,32-/m1/s1
InChIKeyIMEDFOOIGXFSFJ-QLWXXVCSSA-N
MW715.92 g/mol
LogP6.30
Rot. Bonds9

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 171464616) has the molecular formula C38H49N7O5S and a molecular weight of 715.92 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 CID171464616
Molecular FormulaC38H49N7O5S
Molecular Weight715.92 g/mol
Exact Mass715.35
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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
SMILESCOC[C@H](C(C)C)N(C)c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1
InChIInChI=1S/C38H49N7O5S/c1-24(2)32(23-49-9)44(8)33-20-39-19-28(40-33)21-45-29(18-38(5,6)7)22-50-34-17-31(35-25(3)12-10-13-26(35)4)41-37(42-34)43-51(47,48)30-15-11-14-27(16-30)36(45)46/h10-17,19-20,24,29,32H,18,21-23H2,1-9H3,(H,41,42,43)/t29-,32-/m1/s1
InChIKeyIMEDFOOIGXFSFJ-QLWXXVCSSA-N
XLogP6.30
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 171464616) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 COC[C@H](C(C)C)N(C)c1cncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 IMEDFOOIGXFSFJ-QLWXXVCSSA-N. The full InChI is InChI=1S/C38H49N7O5S/c1-24(2)32(23-49-9)44(8)33-20-39-19-28(40-33)21-45-29(18-38(5,6)7)22-50-34-17-31(35-25(3)12-10-13-26(35)4)41-37(42-34)43-51(47,48)30-15-11-14-27(16-30)36(45)46/h10-17,19-20,24,29,32H,18,21-23H2,1-9H3,(H,41,42,43)/t29-,32-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 715.92 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 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-[[6-[[(2S)-1-methoxy-3-methylbutan-2-yl]-methylamino]pyrazin-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 171464616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).