2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one

C24H29NO3 — CID 44819475

IUPAC2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(=O)C(CC1CCN(C([2H])([2H])c3ccccc3)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/i1D3,2D3,16D2
InChIKeyADEBPBSSDYVVLD-VDERESLASA-N
MW387.55 g/mol
LogP4.36
Rot. Bonds8

About 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one

2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one (PubChem CID 44819475) has the molecular formula C24H29NO3 and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one
PubChem CID44819475
Molecular FormulaC24H29NO3
Molecular Weight387.55 g/mol
Exact Mass387.26
IUPAC Name2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(=O)C(CC1CCN(C([2H])([2H])c3ccccc3)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/i1D3,2D3,16D2
InChIKeyADEBPBSSDYVVLD-VDERESLASA-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 ≤ 500387.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one (CID 44819475) is 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(=O)C(CC1CCN(C([2H])([2H])c3ccccc3)CC1)C2.
What is the InChIKey of 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one?
The InChIKey is ADEBPBSSDYVVLD-VDERESLASA-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/i1D3,2D3,16D2.
What are the key properties of 2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one?
2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one has a molecular weight of 387.55 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-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 44819475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).