6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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

C33H29N5O4S — CID 163244883

IUPAC6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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(C)CC(c1ccc(-c3ccncc3)cc1)O2
InChIInChI=1S/C33H29N5O4S/c1-21-6-4-7-22(2)31(21)28-19-30-36-33(35-28)37-43(40,41)27-9-5-8-26(18-27)32(39)38(3)20-29(42-30)25-12-10-23(11-13-25)24-14-16-34-17-15-24/h4-19,29H,20H2,1-3H3,(H,35,36,37)
InChIKeyLDZBAEBBZRISTR-UHFFFAOYSA-N
MW591.69 g/mol
LogP5.83
Rot. Bonds3

About 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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

6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 163244883) has the molecular formula C33H29N5O4S and a molecular weight of 591.69 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 Name6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 CID163244883
Molecular FormulaC33H29N5O4S
Molecular Weight591.69 g/mol
Exact Mass591.19
IUPAC Name6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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(C)CC(c1ccc(-c3ccncc3)cc1)O2
InChIInChI=1S/C33H29N5O4S/c1-21-6-4-7-22(2)31(21)28-19-30-36-33(35-28)37-43(40,41)27-9-5-8-26(18-27)32(39)38(3)20-29(42-30)25-12-10-23(11-13-25)24-14-16-34-17-15-24/h4-19,29H,20H2,1-3H3,(H,35,36,37)
InChIKeyLDZBAEBBZRISTR-UHFFFAOYSA-N
XLogP5.83
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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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Related Compounds

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
10-(3-tert-butylphenyl)-6-(2,6-dimethylphenyl)-12-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;ethane;molecular hydrogen
CID 163244949
(10S)-10-[(3,3-dimethylbutylamino)methyl]-6-(2,6-dimethylphenyl)-12-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 171464500
(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
10-(4-bromophenyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 166998425
6-(2,6-dimethylphenyl)-10-naphthalen-2-yl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170410067
(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
(10S)-6-(2,6-dimethylphenyl)-10-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 163243493
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
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
(16R,20R)-12-(2,6-dimethylphenyl)-8,8-dioxo-20-propan-2-yl-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 163246205
(16R,20S)-12-(2,6-dimethylphenyl)-8,8-dioxo-20-propan-2-yl-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 163246192

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 163244883) is 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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(C)CC(c1ccc(-c3ccncc3)cc1)O2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 LDZBAEBBZRISTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4S/c1-21-6-4-7-22(2)31(21)28-19-30-36-33(35-28)37-43(40,41)27-9-5-8-26(18-27)32(39)38(3)20-29(42-30)25-12-10-23(11-13-25)24-14-16-34-17-15-24/h4-19,29H,20H2,1-3H3,(H,35,36,37).
What are the key properties of 6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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?
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 591.69 g/mol, XLogP of 5.83, 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)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 163244883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).