6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

C28H27N5O4S — CID 163244930

IUPAC6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccccn1)CCCO2
InChIInChI=1S/C28H27N5O4S/c1-19-8-5-9-20(2)26(19)24-17-25-31-28(30-24)32-38(35,36)23-12-6-10-21(16-23)27(34)33(14-7-15-37-25)18-22-11-3-4-13-29-22/h3-6,8-13,16-17H,7,14-15,18H2,1-2H3,(H,30,31,32)
InChIKeyAUASRVPKPLHDAA-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.38
Rot. Bonds3

About 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (PubChem CID 163244930) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
PubChem CID163244930
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccccn1)CCCO2
InChIInChI=1S/C28H27N5O4S/c1-19-8-5-9-20(2)26(19)24-17-25-31-28(30-24)32-38(35,36)23-12-6-10-21(16-23)27(34)33(14-7-15-37-25)18-22-11-3-4-13-29-22/h3-6,8-13,16-17H,7,14-15,18H2,1-2H3,(H,30,31,32)
InChIKeyAUASRVPKPLHDAA-UHFFFAOYSA-N
XLogP4.38
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one with MolForge

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Related Compounds

6-(2,6-dimethylphenyl)-13-(pyridin-2-ylmethyl)-9-oxa-2-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 167012513
12-(2,6-dimethylphenyl)-8,8-dioxo-18-(pyridin-2-ylmethyl)-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 167013855
(8R)-13-(2,6-dimethylphenyl)-6-methyl-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246268
2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-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-12-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 171465215
(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-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 163244938
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667413
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-(pyrimidin-4-ylmethyl)-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 171465226
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)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 171464096
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-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 171465288
(11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 170402172
(11R)-12-[(5-cyclohexyl-2-pyridinyl)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 163244625

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The IUPAC name of 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (CID 163244930) is 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The canonical SMILES for 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccccn1)CCCO2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The InChIKey is AUASRVPKPLHDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-19-8-5-9-20(2)26(19)24-17-25-31-28(30-24)32-38(35,36)23-12-6-10-21(16-23)27(34)33(14-7-15-37-25)18-22-11-3-4-13-29-22/h3-6,8-13,16-17H,7,14-15,18H2,1-2H3,(H,30,31,32).
What are the key properties of 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one has a molecular weight of 529.62 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is sourced from PubChem (CID 163244930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).