(11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

C36H43N7O4S — CID 171464242

IUPAC(11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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(Cc1cncc(N3[C@H](C)C[C@@H]3C)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C36H43N7O4S/c1-22-10-8-11-23(2)33(22)30-16-32-40-35(39-30)41-48(45,46)29-13-9-12-26(15-29)34(44)42(28(21-47-32)17-36(5,6)7)20-27-18-37-19-31(38-27)43-24(3)14-25(43)4/h8-13,15-16,18-19,24-25,28H,14,17,20-21H2,1-7H3,(H,39,40,41)/t24-,25+,28-/m1/s1
InChIKeyXJDRWUGQKFDXHF-CERRFVOPSA-N
MW669.85 g/mol
LogP6.18
Rot. Bonds5

About (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464242) has the molecular formula C36H43N7O4S and a molecular weight of 669.85 g/mol. Its IUPAC name is (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 CID171464242
Molecular FormulaC36H43N7O4S
Molecular Weight669.85 g/mol
Exact Mass669.31
IUPAC Name(11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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(Cc1cncc(N3[C@H](C)C[C@@H]3C)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C36H43N7O4S/c1-22-10-8-11-23(2)33(22)30-16-32-40-35(39-30)41-48(45,46)29-13-9-12-26(15-29)34(44)42(28(21-47-32)17-36(5,6)7)20-27-18-37-19-31(38-27)43-24(3)14-25(43)4/h8-13,15-16,18-19,24-25,28H,14,17,20-21H2,1-7H3,(H,39,40,41)/t24-,25+,28-/m1/s1
InChIKeyXJDRWUGQKFDXHF-CERRFVOPSA-N
XLogP6.18
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464242) is (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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(Cc1cncc(N3[C@H](C)C[C@@H]3C)n1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 XJDRWUGQKFDXHF-CERRFVOPSA-N. The full InChI is InChI=1S/C36H43N7O4S/c1-22-10-8-11-23(2)33(22)30-16-32-40-35(39-30)41-48(45,46)29-13-9-12-26(15-29)34(44)42(28(21-47-32)17-36(5,6)7)20-27-18-37-19-31(38-27)43-24(3)14-25(43)4/h8-13,15-16,18-19,24-25,28H,14,17,20-21H2,1-7H3,(H,39,40,41)/t24-,25+,28-/m1/s1.
What are the key properties of (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 669.85 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[6-[(2S,4R)-2,4-dimethylazetidin-1-yl]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).