(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 171464371

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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
SMILESCO[C@@H]1CCN(c2cnc(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)nc2)C1
InChIInChI=1S/C36H43N7O5S/c1-23-9-7-10-24(2)33(23)30-16-32-40-35(39-30)41-49(45,46)29-12-8-11-25(15-29)34(44)43(26(22-48-32)17-36(3,4)5)21-31-37-18-27(19-38-31)42-14-13-28(20-42)47-6/h7-12,15-16,18-19,26,28H,13-14,17,20-22H2,1-6H3,(H,39,40,41)/t26-,28-/m1/s1
InChIKeyYHGUSFYIELCYRO-IXCJQBJRSA-N
MW685.85 g/mol
LogP5.42
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 171464371) 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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 CID171464371
Molecular FormulaC36H43N7O5S
Molecular Weight685.85 g/mol
Exact Mass685.30
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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
SMILESCO[C@@H]1CCN(c2cnc(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)nc2)C1
InChIInChI=1S/C36H43N7O5S/c1-23-9-7-10-24(2)33(23)30-16-32-40-35(39-30)41-49(45,46)29-12-8-11-25(15-29)34(44)43(26(22-48-32)17-36(3,4)5)21-31-37-18-27(19-38-31)42-14-13-28(20-42)47-6/h7-12,15-16,18-19,26,28H,13-14,17,20-22H2,1-6H3,(H,39,40,41)/t26-,28-/m1/s1
InChIKeyYHGUSFYIELCYRO-IXCJQBJRSA-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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 171464371) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 CO[C@@H]1CCN(c2cnc(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)nc2)C1.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 YHGUSFYIELCYRO-IXCJQBJRSA-N. The full InChI is InChI=1S/C36H43N7O5S/c1-23-9-7-10-24(2)33(23)30-16-32-40-35(39-30)41-49(45,46)29-12-8-11-25(15-29)34(44)43(26(22-48-32)17-36(3,4)5)21-31-37-18-27(19-38-31)42-14-13-28(20-42)47-6/h7-12,15-16,18-19,26,28H,13-14,17,20-22H2,1-6H3,(H,39,40,41)/t26-,28-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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-[[5-[(3R)-3-methoxypyrrolidin-1-yl]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 171464371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).