2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride

C25H34ClNO4 — CID 89401154

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
SMILESCO.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C24H29NO3.CH4O.ClH/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;1-2;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;2H,1H3;1H
InChIKeyTUOYNYHBBPHBKV-UHFFFAOYSA-N
MW448.00 g/mol
LogP4.39
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride (PubChem CID 89401154) has the molecular formula C25H34ClNO4 and a molecular weight of 448.00 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
PubChem CID89401154
Molecular FormulaC25H34ClNO4
Molecular Weight448.00 g/mol
Exact Mass447.22
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
SMILESCO.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C24H29NO3.CH4O.ClH/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;1-2;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;2H,1H3;1H
InChIKeyTUOYNYHBBPHBKV-UHFFFAOYSA-N
XLogP4.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride with MolForge

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Related Compounds

(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
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
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
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
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
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647
2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 11341853

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride (CID 89401154) is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride is CO.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride?
The InChIKey is TUOYNYHBBPHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3.CH4O.ClH/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;1-2;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;2H,1H3;1H.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride?
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride has a molecular weight of 448.00 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride is sourced from PubChem (CID 89401154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).