oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone

C23H34N2O8 — CID 2903448

IUPACoxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCCCC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O4.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-22-11-7-17(8-12-22)21(24)23-9-5-4-6-10-23;3-1(4)2(5)6/h13-14,17H,4-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXKQVNONUCWUOFU-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.09
Rot. Bonds6

About oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone

oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone (PubChem CID 2903448) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameoxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
PubChem CID2903448
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Nameoxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCCCC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O4.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-22-11-7-17(8-12-22)21(24)23-9-5-4-6-10-23;3-1(4)2(5)6/h13-14,17H,4-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXKQVNONUCWUOFU-UHFFFAOYSA-N
XLogP2.09
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 5140911
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119896247
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358
N-ethyl-N-(2-methylprop-2-enyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 2903568
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 651427
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46454579
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570

Frequently Asked Questions

What is the IUPAC name of oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone (CID 2903448) is oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone is COc1cc(CN2CCC(C(=O)N3CCCCC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is XKQVNONUCWUOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-22-11-7-17(8-12-22)21(24)23-9-5-4-6-10-23;3-1(4)2(5)6/h13-14,17H,4-12,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone?
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 466.53 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 2903448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).