6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

C40H50N6O3S — CID 167012674

About 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (PubChem CID 167012674) has the molecular formula C40H50N6O3S and a molecular weight of 694.95 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.

Molecular Properties

• Compound Name: 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
• PubChem CID: 167012674
• Molecular Formula: C40H50N6O3S
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.37
• IUPAC Name: 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1ncc(N3CCOCC3)cc1N1CCOCC1)C(CC(C)(C)C)CO2
• InChI: InChI=1S/C40H50N6O3S/c1-27-8-6-9-28(2)38(27)35-23-37-43-39(42-35)44-50-32-11-7-10-29(20-32)33(30(26-49-37)24-40(3,4)5)22-34-36(46-14-18-48-19-15-46)21-31(25-41-34)45-12-16-47-17-13-45/h6-11,20-21,23,25,30,33H,12-19,22,24,26H2,1-5H3,(H,42,43,44)
• InChIKey: FJWLCEOMBQCEBN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?

The IUPAC name of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene (CID 167012674) is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene.

What is the SMILES notation for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?

The canonical SMILES for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1ncc(N3CCOCC3)cc1N1CCOCC1)C(CC(C)(C)C)CO2.

What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?

The InChIKey is FJWLCEOMBQCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O3S/c1-27-8-6-9-28(2)38(27)35-23-37-43-39(42-35)44-50-32-11-7-10-29(20-32)33(30(26-49-37)24-40(3,4)5)22-34-36(46-14-18-48-19-15-46)21-31(25-41-34)45-12-16-47-17-13-45/h6-11,20-21,23,25,30,33H,12-19,22,24,26H2,1-5H3,(H,42,43,44).

What are the key properties of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene?

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene has a molecular weight of 694.95 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene is sourced from PubChem (CID 167012674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).