6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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

C39H46N6O5S — CID 170415141

IUPAC6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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(C1CCC1c1cnc(C3CCOCC3)cn1)C(CC(C)(C)C)CO2
InChIInChI=1S/C39H46N6O5S/c1-24-8-6-9-25(2)36(24)31-19-35-43-38(42-31)44-51(47,48)29-11-7-10-27(18-29)37(46)45(28(23-50-35)20-39(3,4)5)34-13-12-30(34)33-22-40-32(21-41-33)26-14-16-49-17-15-26/h6-11,18-19,21-22,26,28,30,34H,12-17,20,23H2,1-5H3,(H,42,43,44)
InChIKeyJSQIWXRTWZDQHP-UHFFFAOYSA-N
MW710.90 g/mol
LogP6.83
Rot. Bonds5

About 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 170415141) has the molecular formula C39H46N6O5S and a molecular weight of 710.90 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 Name6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 CID170415141
Molecular FormulaC39H46N6O5S
Molecular Weight710.90 g/mol
Exact Mass710.33
IUPAC Name6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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(C1CCC1c1cnc(C3CCOCC3)cn1)C(CC(C)(C)C)CO2
InChIInChI=1S/C39H46N6O5S/c1-24-8-6-9-25(2)36(24)31-19-35-43-38(42-31)44-51(47,48)29-11-7-10-27(18-29)37(46)45(28(23-50-35)20-39(3,4)5)34-13-12-30(34)33-22-40-32(21-41-33)26-14-16-49-17-15-26/h6-11,18-19,21-22,26,28,30,34H,12-17,20,23H2,1-5H3,(H,42,43,44)
InChIKeyJSQIWXRTWZDQHP-UHFFFAOYSA-N
XLogP6.83
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 170415141) is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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(C1CCC1c1cnc(C3CCOCC3)cn1)C(CC(C)(C)C)CO2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 JSQIWXRTWZDQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O5S/c1-24-8-6-9-25(2)36(24)31-19-35-43-38(42-31)44-51(47,48)29-11-7-10-27(18-29)37(46)45(28(23-50-35)20-39(3,4)5)34-13-12-30(34)33-22-40-32(21-41-33)26-14-16-49-17-15-26/h6-11,18-19,21-22,26,28,30,34H,12-17,20,23H2,1-5H3,(H,42,43,44).
What are the key properties of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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?
6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 710.90 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[5-(oxan-4-yl)pyrazin-2-yl]cyclobutyl]-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 170415141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).