10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene

C22H20N2OS — CID 162777386

About 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene

10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene (PubChem CID 162777386) has the molecular formula C22H20N2OS and a molecular weight of 365.51 g/mol. Its IUPAC name is 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene.

Molecular Properties

• Compound Name: 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene
• PubChem CID: 162777386
• Molecular Formula: C22H20N2OS
• Molecular Weight: 365.51 g/mol
• Exact Mass: 365.16
• IUPAC Name: 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene
• SMILES: [2H]C([2H])([2H])c1cc2sc3ccc(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4oc(n1)c2c34
• InChI: InChI=1S/C22H20N2OS/c1-12-9-17-19-18-16(26-17)6-5-14(20(18)25-21(19)24-12)15-10-13(7-8-23-15)11-22(2,3)4/h5-10H,11H2,1-4H3/i1D3,11D2
• InChIKey: MDGJDYMNKSUUKH-JIZANVDTSA-N
• XLogP: 6.59
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.51
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene?

The IUPAC name of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene (CID 162777386) is 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene.

What is the SMILES notation for 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene?

The canonical SMILES for 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene is [2H]C([2H])([2H])c1cc2sc3ccc(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)c4oc(n1)c2c34.

What is the InChIKey of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene?

The InChIKey is MDGJDYMNKSUUKH-JIZANVDTSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-12-9-17-19-18-16(26-17)6-5-14(20(18)25-21(19)24-12)15-10-13(7-8-23-15)11-22(2,3)4/h5-10H,11H2,1-4H3/i1D3,11D2.

What are the key properties of 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene?

10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene has a molecular weight of 365.51 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene is sourced from PubChem (CID 162777386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).