(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C39H46N6O5S — CID 171464417

IUPAC(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[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)C(Cc1cncc(N3CCCOC4CCC43)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C39H46N6O5S/c1-24-9-6-10-25(2)36(24)31-19-35-43-38(42-31)44-51(47,48)29-12-7-11-26(17-29)37(46)30(27(23-50-35)20-39(3,4)5)18-28-21-40-22-34(41-28)45-15-8-16-49-33-14-13-32(33)45/h6-7,9-12,17,19,21-22,27,30,32-33H,8,13-16,18,20,23H2,1-5H3,(H,42,43,44)/t27-,30?,32?,33?/m1/s1
InChIKeyNVFCLOKKULFHLL-XTNYLTSLSA-N
MW710.90 g/mol
LogP6.60
Rot. Bonds5

About (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 171464417) has the molecular formula C39H46N6O5S and a molecular weight of 710.90 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID171464417
Molecular FormulaC39H46N6O5S
Molecular Weight710.90 g/mol
Exact Mass710.33
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[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)C(Cc1cncc(N3CCCOC4CCC43)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C39H46N6O5S/c1-24-9-6-10-25(2)36(24)31-19-35-43-38(42-31)44-51(47,48)29-12-7-11-26(17-29)37(46)30(27(23-50-35)20-39(3,4)5)18-28-21-40-22-34(41-28)45-15-8-16-49-33-14-13-32(33)45/h6-7,9-12,17,19,21-22,27,30,32-33H,8,13-16,18,20,23H2,1-5H3,(H,42,43,44)/t27-,30?,32?,33?/m1/s1
InChIKeyNVFCLOKKULFHLL-XTNYLTSLSA-N
XLogP6.60
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 171464417) is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[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)C(Cc1cncc(N3CCCOC4CCC43)n1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is NVFCLOKKULFHLL-XTNYLTSLSA-N. The full InChI is InChI=1S/C39H46N6O5S/c1-24-9-6-10-25(2)36(24)31-19-35-43-38(42-31)44-51(47,48)29-12-7-11-26(17-29)37(46)30(27(23-50-35)20-39(3,4)5)18-28-21-40-22-34(41-28)45-15-8-16-49-33-14-13-32(33)45/h6-7,9-12,17,19,21-22,27,30,32-33H,8,13-16,18,20,23H2,1-5H3,(H,42,43,44)/t27-,30?,32?,33?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[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 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-(2-oxa-6-azabicyclo[5.2.0]nonan-6-yl)pyrazin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 171464417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).