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

C35H43N7O4S — CID 171464374

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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(Cc1ccnc(N(C)C(C)C)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C35H43N7O4S/c1-22(2)41(8)34-36-16-15-26(37-34)20-42-27(19-35(5,6)7)21-46-30-18-29(31-23(3)11-9-12-24(31)4)38-33(39-30)40-47(44,45)28-14-10-13-25(17-28)32(42)43/h9-18,22,27H,19-21H2,1-8H3,(H,38,39,40)/t27-/m1/s1
InChIKeyVUNIKTHALCAQSQ-HHHXNRCGSA-N
MW657.84 g/mol
LogP6.04
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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 171464374) has the molecular formula C35H43N7O4S and a molecular weight of 657.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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 CID171464374
Molecular FormulaC35H43N7O4S
Molecular Weight657.84 g/mol
Exact Mass657.31
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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(Cc1ccnc(N(C)C(C)C)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C35H43N7O4S/c1-22(2)41(8)34-36-16-15-26(37-34)20-42-27(19-35(5,6)7)21-46-30-18-29(31-23(3)11-9-12-24(31)4)38-33(39-30)40-47(44,45)28-14-10-13-25(17-28)32(42)43/h9-18,22,27H,19-21H2,1-8H3,(H,38,39,40)/t27-/m1/s1
InChIKeyVUNIKTHALCAQSQ-HHHXNRCGSA-N
XLogP6.04
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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 171464374) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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(Cc1ccnc(N(C)C(C)C)n1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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 VUNIKTHALCAQSQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H43N7O4S/c1-22(2)41(8)34-36-16-15-26(37-34)20-42-27(19-35(5,6)7)21-46-30-18-29(31-23(3)11-9-12-24(31)4)38-33(39-30)40-47(44,45)28-14-10-13-25(17-28)32(42)43/h9-18,22,27H,19-21H2,1-8H3,(H,38,39,40)/t27-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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-[methyl(propan-2-yl)amino]pyrimidin-4-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 657.84 g/mol, XLogP of 6.04, 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)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-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 171464374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).