(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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

C32H36N6O5S — CID 171464715

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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
SMILESCOc1ncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)cn1
InChIInChI=1S/C32H36N6O5S/c1-20-9-7-10-21(2)28(20)26-14-27-36-30(35-26)37-44(40,41)25-12-8-11-23(13-25)29(39)38(24(19-43-27)15-32(3,4)5)18-22-16-33-31(42-6)34-17-22/h7-14,16-17,24H,15,18-19H2,1-6H3,(H,35,36,37)/t24-/m1/s1
InChIKeySMDMRJUMWHTPJJ-XMMPIXPASA-N
MW616.74 g/mol
LogP5.20
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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 171464715) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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 CID171464715
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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
SMILESCOc1ncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)cn1
InChIInChI=1S/C32H36N6O5S/c1-20-9-7-10-21(2)28(20)26-14-27-36-30(35-26)37-44(40,41)25-12-8-11-23(13-25)29(39)38(24(19-43-27)15-32(3,4)5)18-22-16-33-31(42-6)34-17-22/h7-14,16-17,24H,15,18-19H2,1-6H3,(H,35,36,37)/t24-/m1/s1
InChIKeySMDMRJUMWHTPJJ-XMMPIXPASA-N
XLogP5.20
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
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)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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 171464715) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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 COc1ncc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)cn1.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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 SMDMRJUMWHTPJJ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-20-9-7-10-21(2)28(20)26-14-27-36-30(35-26)37-44(40,41)25-12-8-11-23(13-25)29(39)38(24(19-43-27)15-32(3,4)5)18-22-16-33-31(42-6)34-17-22/h7-14,16-17,24H,15,18-19H2,1-6H3,(H,35,36,37)/t24-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-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 616.74 g/mol, XLogP of 5.20, 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-[(2-methoxypyrimidin-5-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 171464715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).