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

C24H30ClNO3 — CID 70695523

IUPAC(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C24H29NO3.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;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H/t20-;/m0./s1
InChIKeyXWAIAVWHZJNZQQ-BDQAORGHSA-N
MW415.96 g/mol
LogP4.78
Rot. Bonds6

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

(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 70695523) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
PubChem CID70695523
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C24H29NO3.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;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H/t20-;/m0./s1
InChIKeyXWAIAVWHZJNZQQ-BDQAORGHSA-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

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

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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
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-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
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (CID 70695523) is (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2.Cl.
What is the InChIKey of (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is XWAIAVWHZJNZQQ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H29NO3.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;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H/t20-;/m0./s1.
What are the key properties of (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-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 (2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 70695523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).