3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one

C24H29NO3 — CID 46240927

IUPAC3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])N2CCC(CC3C(=O)c4c([2H])c(OC)c(OC)c([2H])c4C3([2H])[2H])CC2)c([2H])c1[2H]
InChIInChI=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/i3D,4D,5D,6D,7D,13D2,14D,15D,16D2
InChIKeyADEBPBSSDYVVLD-ZJFGXHPKSA-N
MW390.57 g/mol
LogP4.36
Rot. Bonds6

About 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one

3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one (PubChem CID 46240927) has the molecular formula C24H29NO3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one.

Molecular Properties

Compound Name3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one
PubChem CID46240927
Molecular FormulaC24H29NO3
Molecular Weight390.57 g/mol
Exact Mass390.28
IUPAC Name3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])N2CCC(CC3C(=O)c4c([2H])c(OC)c(OC)c([2H])c4C3([2H])[2H])CC2)c([2H])c1[2H]
InChIInChI=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/i3D,4D,5D,6D,7D,13D2,14D,15D,16D2
InChIKeyADEBPBSSDYVVLD-ZJFGXHPKSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one?
The IUPAC name of 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one (CID 46240927) is 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one.
What is the SMILES notation for 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one?
The canonical SMILES for 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one is [2H]c1c([2H])c([2H])c(C([2H])([2H])N2CCC(CC3C(=O)c4c([2H])c(OC)c(OC)c([2H])c4C3([2H])[2H])CC2)c([2H])c1[2H].
What is the InChIKey of 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one?
The InChIKey is ADEBPBSSDYVVLD-ZJFGXHPKSA-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/i3D,4D,5D,6D,7D,13D2,14D,15D,16D2.
What are the key properties of 3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one?
3,3,4,7-tetradeuterio-2-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one has a molecular weight of 390.57 g/mol, XLogP of 4.36, 6 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-[[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2H-inden-1-one is sourced from PubChem (CID 46240927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).