1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate

C22H32N2O6 — CID 44660875

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate
SMILESCOc1ccc(C[NH+]2CCN(C3CC4CCC3C4)CC2)cc1OC.O=C([O-])C(=O)O
InChIInChI=1S/C20H30N2O2.C2H2O4/c1-23-19-6-4-16(13-20(19)24-2)14-21-7-9-22(10-8-21)18-12-15-3-5-17(18)11-15;3-1(4)2(5)6/h4,6,13,15,17-18H,3,5,7-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyURQGZAGVIGNZIR-UHFFFAOYSA-N
MW420.51 g/mol
LogP-0.59
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate

1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate (PubChem CID 44660875) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate
PubChem CID44660875
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate
SMILESCOc1ccc(C[NH+]2CCN(C3CC4CCC3C4)CC2)cc1OC.O=C([O-])C(=O)O
InChIInChI=1S/C20H30N2O2.C2H2O4/c1-23-19-6-4-16(13-20(19)24-2)14-21-7-9-22(10-8-21)18-12-15-3-5-17(18)11-15;3-1(4)2(5)6/h4,6,13,15,17-18H,3,5,7-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyURQGZAGVIGNZIR-UHFFFAOYSA-N
XLogP-0.59
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate with MolForge

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Related Compounds

[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 11898797
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
CID 70795098
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-1-ium-4-carboxamide
CID 9443217
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate (CID 44660875) is 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate is COc1ccc(C[NH+]2CCN(C3CC4CCC3C4)CC2)cc1OC.O=C([O-])C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate?
The InChIKey is URQGZAGVIGNZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2H2O4/c1-23-19-6-4-16(13-20(19)24-2)14-21-7-9-22(10-8-21)18-12-15-3-5-17(18)11-15;3-1(4)2(5)6/h4,6,13,15,17-18H,3,5,7-12,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate?
1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate has a molecular weight of 420.51 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44660875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).