5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C28H35NO6 — CID 11237008

IUPAC5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2(CC3CCN(Cc4ccccc4)CC3)C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C28H35NO6/c1-27(2)34-25(30)28(26(31)35-27,18-22-10-11-23(32-3)24(16-22)33-4)17-20-12-14-29(15-13-20)19-21-8-6-5-7-9-21/h5-11,16,20H,12-15,17-19H2,1-4H3
InChIKeySPUWBZAGLMIYKB-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.37
Rot. Bonds8

About 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 11237008) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID11237008
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2(CC3CCN(Cc4ccccc4)CC3)C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C28H35NO6/c1-27(2)34-25(30)28(26(31)35-27,18-22-10-11-23(32-3)24(16-22)33-4)17-20-12-14-29(15-13-20)19-21-8-6-5-7-9-21/h5-11,16,20H,12-15,17-19H2,1-4H3
InChIKeySPUWBZAGLMIYKB-UHFFFAOYSA-N
XLogP4.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 54062999
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-benzyl-4-[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 13194422

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 11237008) is 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(CC2(CC3CCN(Cc4ccccc4)CC3)C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SPUWBZAGLMIYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-27(2)34-25(30)28(26(31)35-27,18-22-10-11-23(32-3)24(16-22)33-4)17-20-12-14-29(15-13-20)19-21-8-6-5-7-9-21/h5-11,16,20H,12-15,17-19H2,1-4H3.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 481.59 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11237008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).