(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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

C36H43N7O5S — CID 171464787

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1nccc(N(C)C3CCOC3)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C36H43N7O5S/c1-23-9-7-10-24(2)33(23)29-18-32-40-35(38-29)41-49(45,46)28-12-8-11-25(17-28)34(44)43(27(22-48-32)19-36(3,4)5)20-30-37-15-13-31(39-30)42(6)26-14-16-47-21-26/h7-13,15,17-18,26-27H,14,16,19-22H2,1-6H3,(H,38,40,41)/t26?,27-/m1/s1
InChIKeyQPZBFJDKELRHQU-SSYAZFEXSA-N
MW685.85 g/mol
LogP5.42
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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 171464787) has the molecular formula C36H43N7O5S and a molecular weight of 685.85 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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 CID171464787
Molecular FormulaC36H43N7O5S
Molecular Weight685.85 g/mol
Exact Mass685.30
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1nccc(N(C)C3CCOC3)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C36H43N7O5S/c1-23-9-7-10-24(2)33(23)29-18-32-40-35(38-29)41-49(45,46)28-12-8-11-25(17-28)34(44)43(27(22-48-32)19-36(3,4)5)20-30-37-15-13-31(39-30)42(6)26-14-16-47-21-26/h7-13,15,17-18,26-27H,14,16,19-22H2,1-6H3,(H,38,40,41)/t26?,27-/m1/s1
InChIKeyQPZBFJDKELRHQU-SSYAZFEXSA-N
XLogP5.42
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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 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-[[4-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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 171464787) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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(N(C)C3CCOC3)n1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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 QPZBFJDKELRHQU-SSYAZFEXSA-N. The full InChI is InChI=1S/C36H43N7O5S/c1-23-9-7-10-24(2)33(23)29-18-32-40-35(38-29)41-49(45,46)28-12-8-11-25(17-28)34(44)43(27(22-48-32)19-36(3,4)5)20-30-37-15-13-31(39-30)42(6)26-14-16-47-21-26/h7-13,15,17-18,26-27H,14,16,19-22H2,1-6H3,(H,38,40,41)/t26?,27-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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 685.85 g/mol, XLogP of 5.42, 6 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-[[4-[methyl(oxolan-3-yl)amino]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 171464787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).