(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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

C32H36N6O5S — CID 171464226

IUPAC(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cn1)[C@H](C(C)C)CO2
InChIInChI=1S/C32H36N6O5S/c1-19(2)27-18-42-29-14-26(30-21(5)9-7-10-22(30)6)35-32(36-29)37-44(40,41)25-12-8-11-23(13-25)31(39)38(27)17-28-33-15-24(16-34-28)43-20(3)4/h7-16,19-20,27H,17-18H2,1-6H3,(H,35,36,37)/t27-/m0/s1
InChIKeyZSMGCGCKLMBPRK-MHZLTWQESA-N
MW616.74 g/mol
LogP5.20
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 171464226) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 CID171464226
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cn1)[C@H](C(C)C)CO2
InChIInChI=1S/C32H36N6O5S/c1-19(2)27-18-42-29-14-26(30-21(5)9-7-10-22(30)6)35-32(36-29)37-44(40,41)25-12-8-11-23(13-25)31(39)38(27)17-28-33-15-24(16-34-28)43-20(3)4/h7-16,19-20,27H,17-18H2,1-6H3,(H,35,36,37)/t27-/m0/s1
InChIKeyZSMGCGCKLMBPRK-MHZLTWQESA-N
XLogP5.20
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 171464226) is (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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(Cc1ncc(OC(C)C)cn1)[C@H](C(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 ZSMGCGCKLMBPRK-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-19(2)27-18-42-29-14-26(30-21(5)9-7-10-22(30)6)35-32(36-29)37-44(40,41)25-12-8-11-23(13-25)31(39)38(27)17-28-33-15-24(16-34-28)43-20(3)4/h7-16,19-20,27H,17-18H2,1-6H3,(H,35,36,37)/t27-/m0/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 616.74 g/mol, XLogP of 5.20, 6 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)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-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 171464226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).