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

C24H29ClN2O5 — CID 14553659

IUPAC5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2.Cl
InChIInChI=1S/C24H28N2O5.ClH/c1-30-22-13-18-12-19(24(27)21(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-3-5-20(6-4-17)26(28)29;/h3-6,13-14,16,19H,7-12,15H2,1-2H3;1H
InChIKeyOXSISDRQMPKLRR-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.69
Rot. Bonds7

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

5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553659) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553659
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2.Cl
InChIInChI=1S/C24H28N2O5.ClH/c1-30-22-13-18-12-19(24(27)21(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-3-5-20(6-4-17)26(28)29;/h3-6,13-14,16,19H,7-12,15H2,1-2H3;1H
InChIKeyOXSISDRQMPKLRR-UHFFFAOYSA-N
XLogP4.69
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;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]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
[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]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
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;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-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
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]-5,6-dimethoxy-2,3-dihydroinden-1-one;(3S,5R)-3,5-dimethyladamantan-1-amine;dihydrochloride
CID 53469854

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (CID 14553659) is 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2.Cl.
What is the InChIKey of 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is OXSISDRQMPKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5.ClH/c1-30-22-13-18-12-19(24(27)21(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-3-5-20(6-4-17)26(28)29;/h3-6,13-14,16,19H,7-12,15H2,1-2H3;1H.
What are the key properties of 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 460.96 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).