6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride

C23H28ClNO3 — CID 163321969

IUPAC6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(CN2CCC(CC3Cc4cc(OC)c(O)cc4C3=O)CC2)c([2H])c1[2H]
InChIInChI=1S/C23H27NO3.ClH/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17;/h2-6,13-14,16,19,25H,7-12,15H2,1H3;1H/i2D,3D,4D,5D,6D;
InChIKeyWJAYMITWAFPQAF-CERKJNTMSA-N
MW406.96 g/mol
LogP4.48
Rot. Bonds5

About 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride

6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 163321969) has the molecular formula C23H28ClNO3 and a molecular weight of 406.96 g/mol. Its IUPAC name is 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
PubChem CID163321969
Molecular FormulaC23H28ClNO3
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(CN2CCC(CC3Cc4cc(OC)c(O)cc4C3=O)CC2)c([2H])c1[2H]
InChIInChI=1S/C23H27NO3.ClH/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17;/h2-6,13-14,16,19,25H,7-12,15H2,1H3;1H/i2D,3D,4D,5D,6D;
InChIKeyWJAYMITWAFPQAF-CERKJNTMSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride with MolForge

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Related Compounds

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71013646
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (CID 163321969) is 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(CN2CCC(CC3Cc4cc(OC)c(O)cc4C3=O)CC2)c([2H])c1[2H].
What is the InChIKey of 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is WJAYMITWAFPQAF-CERKJNTMSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17;/h2-6,13-14,16,19,25H,7-12,15H2,1H3;1H/i2D,3D,4D,5D,6D;.
What are the key properties of 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 163321969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).