(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one

C24H29NO3 — CID 140604647

IUPAC(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
SMILES[2H][C@@]1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O
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/t20-/m1/s1/i20D
InChIKeyADEBPBSSDYVVLD-BZGIEZEASA-N
MW380.51 g/mol
LogP4.36
Rot. Bonds6

About (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one

(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one (PubChem CID 140604647) has the molecular formula C24H29NO3 and a molecular weight of 380.51 g/mol. Its IUPAC name is (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
PubChem CID140604647
Molecular FormulaC24H29NO3
Molecular Weight380.51 g/mol
Exact Mass380.22
IUPAC Name(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
SMILES[2H][C@@]1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O
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/t20-/m1/s1/i20D
InChIKeyADEBPBSSDYVVLD-BZGIEZEASA-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 ≤ 500380.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;(3S,5R)-3,5-dimethyladamantan-1-amine;dihydrochloride
CID 53469854
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one (CID 140604647) is (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one is [2H][C@@]1(CC2CCN(Cc3ccccc3)CC2)Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is ADEBPBSSDYVVLD-BZGIEZEASA-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/t20-/m1/s1/i20D.
What are the key properties of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one?
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 380.51 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 (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 140604647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).