3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one

C24H29NO3 — CID 89059350

About 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one

3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one (PubChem CID 89059350) has the molecular formula C24H29NO3 and a molecular weight of 402.64 g/mol. Its IUPAC name is 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one.

Molecular Properties

• Compound Name: 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one
• PubChem CID: 89059350
• Molecular Formula: C24H29NO3
• Molecular Weight: 402.64 g/mol
• Exact Mass: 402.36
• IUPAC Name: 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one
• SMILES: [2H]c1c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c([2H])c2c1C(=O)C(C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])c3ccccc3)C([2H])([2H])C1([2H])[2H])C2([2H])[2H]
• InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/i1D3,2D3,8D2,9D2,10D2,11D2,12D2,13D2,14D,15D,16D2,17D
• InChIKey: ADEBPBSSDYVVLD-SBPGVYSWSA-N
• XLogP: 4.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one?

The IUPAC name of 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one (CID 89059350) is 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one.

What is the SMILES notation for 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one?

The canonical SMILES for 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one is [2H]c1c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c([2H])c2c1C(=O)C(C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])c3ccccc3)C([2H])([2H])C1([2H])[2H])C2([2H])[2H].

What is the InChIKey of 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one?

The InChIKey is ADEBPBSSDYVVLD-SBPGVYSWSA-N. The full InChI is InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/i1D3,2D3,8D2,9D2,10D2,11D2,12D2,13D2,14D,15D,16D2,17D.

What are the key properties of 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one?

3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one has a molecular weight of 402.64 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,7-tetradeuterio-2-[dideuterio-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2H-inden-1-one is sourced from PubChem (CID 89059350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).