2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one

C24H29NO3 — CID 89059333

IUPAC2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
SMILES[2H]c1c2c(c([2H])c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H])C(=O)C([2H])(C([2H])([2H])C1CCN(Cc3ccccc3)CC1)C2
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/i1D3,2D3,12D2,14D,15D,20D
InChIKeyADEBPBSSDYVVLD-DMSXBGPNSA-N
MW390.57 g/mol
LogP4.36
Rot. Bonds8

About 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one

2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one (PubChem CID 89059333) has the molecular formula C24H29NO3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
PubChem CID89059333
Molecular FormulaC24H29NO3
Molecular Weight390.57 g/mol
Exact Mass390.28
IUPAC Name2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
SMILES[2H]c1c2c(c([2H])c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H])C(=O)C([2H])(C([2H])([2H])C1CCN(Cc3ccccc3)CC1)C2
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/i1D3,2D3,12D2,14D,15D,20D
InChIKeyADEBPBSSDYVVLD-DMSXBGPNSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
CID 89059338
2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-dideuteriomethyl]-4,7-dideuterio-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one
CID 89059326
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647
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
2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one
CID 44819475
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
CID 59360148
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one (CID 89059333) is 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one is [2H]c1c2c(c([2H])c(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H])C(=O)C([2H])(C([2H])([2H])C1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
The InChIKey is ADEBPBSSDYVVLD-DMSXBGPNSA-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/i1D3,2D3,12D2,14D,15D,20D.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one has a molecular weight of 390.57 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 2-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]-2,4,7-trideuterio-5,6-bis(trideuteriomethoxy)-3H-inden-1-one is sourced from PubChem (CID 89059333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).