12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one

C35H40N6O5S — CID 170667392

IUPAC12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3ncc(OC(C)C)cn3)CCC1C(CC(C)C)O2
InChIInChI=1S/C35H40N6O5S/c1-20(2)15-30-28-13-14-29(33-36-18-25(19-37-33)45-21(3)4)41(28)34(42)24-11-8-12-26(16-24)47(43,44)40-35-38-27(17-31(39-35)46-30)32-22(5)9-7-10-23(32)6/h7-12,16-21,28-30H,13-15H2,1-6H3,(H,38,39,40)
InChIKeySKDYIHXIVGQFJB-UHFFFAOYSA-N
MW656.81 g/mol
LogP6.29
Rot. Bonds6

About 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one

12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one (PubChem CID 170667392) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
PubChem CID170667392
Molecular FormulaC35H40N6O5S
Molecular Weight656.81 g/mol
Exact Mass656.28
IUPAC Name12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3ncc(OC(C)C)cn3)CCC1C(CC(C)C)O2
InChIInChI=1S/C35H40N6O5S/c1-20(2)15-30-28-13-14-29(33-36-18-25(19-37-33)45-21(3)4)41(28)34(42)24-11-8-12-26(16-24)47(43,44)40-35-38-27(17-31(39-35)46-30)32-22(5)9-7-10-23(32)6/h7-12,16-21,28-30H,13-15H2,1-6H3,(H,38,39,40)
InChIKeySKDYIHXIVGQFJB-UHFFFAOYSA-N
XLogP6.29
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one with MolForge

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Related Compounds

18-(2,6-dimethylphenyl)-14,14-dioxo-4-propan-2-yl-6-(5-propan-2-yloxypyrimidin-2-yl)-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-hexaen-8-one
CID 170667358
17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-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;molecular hydrogen
CID 163246232
12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246194
(10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 171464742
(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 171464226
(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 hydrogen
CID 163244626
(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
(11R)-12-[2-(5-cyclobutyloxypyrimidin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170401836
ethyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]acetate
CID 167012416
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-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 170402136
(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170403047
(11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-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 171464865

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
The IUPAC name of 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one (CID 170667392) is 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
The canonical SMILES for 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3ncc(OC(C)C)cn3)CCC1C(CC(C)C)O2.
What is the InChIKey of 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
The InChIKey is SKDYIHXIVGQFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-20(2)15-30-28-13-14-29(33-36-18-25(19-37-33)45-21(3)4)41(28)34(42)24-11-8-12-26(16-24)47(43,44)40-35-38-27(17-31(39-35)46-30)32-22(5)9-7-10-23(32)6/h7-12,16-21,28-30H,13-15H2,1-6H3,(H,38,39,40).
What are the key properties of 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one?
12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one has a molecular weight of 656.81 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one is sourced from PubChem (CID 170667392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).