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

C34H38N6O5S — CID 170667358

IUPAC18-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC(O2)C(C(C)C)CC1c1ncc(OC(C)C)cn1
InChIInChI=1S/C34H38N6O5S/c1-19(2)26-14-28(32-35-16-24(17-36-32)44-20(3)4)40-18-29(26)45-30-15-27(31-21(5)9-7-10-22(31)6)37-34(38-30)39-46(42,43)25-12-8-11-23(13-25)33(40)41/h7-13,15-17,19-20,26,28-29H,14,18H2,1-6H3,(H,37,38,39)
InChIKeyVJYIPHQRERELJU-UHFFFAOYSA-N
MW642.78 g/mol
LogP5.76
Rot. Bonds5

About 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

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 (PubChem CID 170667358) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID170667358
Molecular FormulaC34H38N6O5S
Molecular Weight642.78 g/mol
Exact Mass642.26
IUPAC Name18-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC(O2)C(C(C)C)CC1c1ncc(OC(C)C)cn1
InChIInChI=1S/C34H38N6O5S/c1-19(2)26-14-28(32-35-16-24(17-36-32)44-20(3)4)40-18-29(26)45-30-15-27(31-21(5)9-7-10-22(31)6)37-34(38-30)39-46(42,43)25-12-8-11-23(13-25)33(40)41/h7-13,15-17,19-20,26,28-29H,14,18H2,1-6H3,(H,37,38,39)
InChIKeyVJYIPHQRERELJU-UHFFFAOYSA-N
XLogP5.76
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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)-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
(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
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
(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
(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
(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
(3R,7R)-19-(2,6-dimethylphenyl)-5-fluoro-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
CID 170411906
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC(O2)C(C(C)C)CC1c1ncc(OC(C)C)cn1.
What is the InChIKey of 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?
The InChIKey is VJYIPHQRERELJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S/c1-19(2)26-14-28(32-35-16-24(17-36-32)44-20(3)4)40-18-29(26)45-30-15-27(31-21(5)9-7-10-22(31)6)37-34(38-30)39-46(42,43)25-12-8-11-23(13-25)33(40)41/h7-13,15-17,19-20,26,28-29H,14,18H2,1-6H3,(H,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 642.78 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170667358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).