1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C55H65N2O5+ — CID 161128344

IUPAC1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CC[N+](Cc3ccccc3)(Cc3ccccc3)CC1)C2.COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)=C2
InChIInChI=1S/C31H36NO3.C24H29NO2/c1-34-29-19-26-18-27(31(33)28(26)20-30(29)35-2)17-23-13-15-32(16-14-23,21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25;1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3;3-7,13,15-16,18H,8-12,14,17H2,1-2H3/q+1;
InChIKeyWLIBBZOPTDRMBK-UHFFFAOYSA-N
MW834.13 g/mol
LogP11.02
Rot. Bonds14

About 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 161128344) has the molecular formula C55H65N2O5+ and a molecular weight of 834.13 g/mol. Its IUPAC name is 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID161128344
Molecular FormulaC55H65N2O5+
Molecular Weight834.13 g/mol
Exact Mass833.49
IUPAC Name1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CC[N+](Cc3ccccc3)(Cc3ccccc3)CC1)C2.COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)=C2
InChIInChI=1S/C31H36NO3.C24H29NO2/c1-34-29-19-26-18-27(31(33)28(26)20-30(29)35-2)17-23-13-15-32(16-14-23,21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25;1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3;3-7,13,15-16,18H,8-12,14,17H2,1-2H3/q+1;
InChIKeyWLIBBZOPTDRMBK-UHFFFAOYSA-N
XLogP11.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.13
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one 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
(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
1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;hydrochloride
CID 14553348
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
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
[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
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 161128344) is 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CC[N+](Cc3ccccc3)(Cc3ccccc3)CC1)C2.COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)=C2.
What is the InChIKey of 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is WLIBBZOPTDRMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36NO3.C24H29NO2/c1-34-29-19-26-18-27(31(33)28(26)20-30(29)35-2)17-23-13-15-32(16-14-23,21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25;1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3;3-7,13,15-16,18H,8-12,14,17H2,1-2H3/q+1;.
What are the key properties of 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 834.13 g/mol, XLogP of 11.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 161128344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).