2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone

C21H31N3O6 — CID 44662275

IUPAC2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(C[NH+]2CCCC(C(=O)N3CCN(C)CC3)C2)c1.O=C([O-])C(=O)O
InChIInChI=1S/C19H29N3O2.C2H2O4/c1-20-9-11-22(12-10-20)19(23)17-6-4-8-21(15-17)14-16-5-3-7-18(13-16)24-2;3-1(4)2(5)6/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRXMCHSOVTJQZMH-UHFFFAOYSA-N
MW421.49 g/mol
LogP-1.91
Rot. Bonds4

About 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone

2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 44662275) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID44662275
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(C[NH+]2CCCC(C(=O)N3CCN(C)CC3)C2)c1.O=C([O-])C(=O)O
InChIInChI=1S/C19H29N3O2.C2H2O4/c1-20-9-11-22(12-10-20)19(23)17-6-4-8-21(15-17)14-16-5-3-7-18(13-16)24-2;3-1(4)2(5)6/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRXMCHSOVTJQZMH-UHFFFAOYSA-N
XLogP-1.91
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557663
cyclopropyl-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110358229
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 44662275) is 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(C[NH+]2CCCC(C(=O)N3CCN(C)CC3)C2)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RXMCHSOVTJQZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.C2H2O4/c1-20-9-11-22(12-10-20)19(23)17-6-4-8-21(15-17)14-16-5-3-7-18(13-16)24-2;3-1(4)2(5)6/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone?
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 421.49 g/mol, XLogP of -1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 44662275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).