(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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

C33H38N6O4S — CID 163244744

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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
SMILESCCc1ccnc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1
InChIInChI=1S/C33H38N6O4S/c1-7-24-14-15-34-28(35-24)19-39-25(18-33(4,5)6)20-43-29-17-27(30-21(2)10-8-11-22(30)3)36-32(37-29)38-44(41,42)26-13-9-12-23(16-26)31(39)40/h8-17,25H,7,18-20H2,1-6H3,(H,36,37,38)/t25-/m1/s1
InChIKeyWWRSBBBUAROBRR-RUZDIDTESA-N
MW614.77 g/mol
LogP5.75
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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-ethylpyrimidin-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 163244744) has the molecular formula C33H38N6O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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-ethylpyrimidin-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 CID163244744
Molecular FormulaC33H38N6O4S
Molecular Weight614.77 g/mol
Exact Mass614.27
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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
SMILESCCc1ccnc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)n1
InChIInChI=1S/C33H38N6O4S/c1-7-24-14-15-34-28(35-24)19-39-25(18-33(4,5)6)20-43-29-17-27(30-21(2)10-8-11-22(30)3)36-32(37-29)38-44(41,42)26-13-9-12-23(16-26)31(39)40/h8-17,25H,7,18-20H2,1-6H3,(H,36,37,38)/t25-/m1/s1
InChIKeyWWRSBBBUAROBRR-RUZDIDTESA-N
XLogP5.75
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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 163244744) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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 CCc1ccnc(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-[(4-ethylpyrimidin-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 WWRSBBBUAROBRR-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38N6O4S/c1-7-24-14-15-34-28(35-24)19-39-25(18-33(4,5)6)20-43-29-17-27(30-21(2)10-8-11-22(30)3)36-32(37-29)38-44(41,42)26-13-9-12-23(16-26)31(39)40/h8-17,25H,7,18-20H2,1-6H3,(H,36,37,38)/t25-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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-ethylpyrimidin-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 614.77 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-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 163244744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).