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

C24H30ClNO3 — CID 14553545

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1ccc2c(c1OC)CC(CC1CCN(Cc3ccccc3)CC1)C2=O.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-27-22-9-8-20-21(24(22)28-2)15-19(23(20)26)14-17-10-12-25(13-11-17)16-18-6-4-3-5-7-18;/h3-9,17,19H,10-16H2,1-2H3;1H
InChIKeyXEWXAXKSVOVNDY-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.78
Rot. Bonds6

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

2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553545) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553545
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1ccc2c(c1OC)CC(CC1CCN(Cc3ccccc3)CC1)C2=O.Cl
InChIInChI=1S/C24H29NO3.ClH/c1-27-22-9-8-20-21(24(22)28-2)15-19(23(20)26)14-17-10-12-25(13-11-17)16-18-6-4-3-5-7-18;/h3-9,17,19H,10-16H2,1-2H3;1H
InChIKeyXEWXAXKSVOVNDY-UHFFFAOYSA-N
XLogP4.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
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-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-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 19927818
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-8-methoxy-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 19927838
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]-5,6-dimethoxy-7-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 102429035
2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-1,2-dihydropyrrolo[1,2-a]indol-3-one
CID 19927801

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (CID 14553545) is 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is COc1ccc2c(c1OC)CC(CC1CCN(Cc3ccccc3)CC1)C2=O.Cl.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is XEWXAXKSVOVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3.ClH/c1-27-22-9-8-20-21(24(22)28-2)15-19(23(20)26)14-17-10-12-25(13-11-17)16-18-6-4-3-5-7-18;/h3-9,17,19H,10-16H2,1-2H3;1H.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 415.96 g/mol, XLogP of 4.78, 6 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)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).