(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate

C24H28N2O5 — CID 44663448

IUPAC(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
SMILESO=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1.O=C([O-])C(=O)O
InChIInChI=1S/C22H26N2O.C2H2O4/c25-22(24-14-12-19-9-4-5-10-20(19)17-24)21-11-6-13-23(16-21)15-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-5,7-10,21H,6,11-17H2;(H,3,4)(H,5,6)
InChIKeyCVFPITPMXFHTMU-UHFFFAOYSA-N
MW424.50 g/mol
LogP-0.11
Rot. Bonds3

About (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate

(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate (PubChem CID 44663448) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
PubChem CID44663448
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
SMILESO=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1.O=C([O-])C(=O)O
InChIInChI=1S/C22H26N2O.C2H2O4/c25-22(24-14-12-19-9-4-5-10-20(19)17-24)21-11-6-13-23(16-21)15-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-5,7-10,21H,6,11-17H2;(H,3,4)(H,5,6)
InChIKeyCVFPITPMXFHTMU-UHFFFAOYSA-N
XLogP-0.11
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate with MolForge

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Launch Full Analysis

Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4871852
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7333412
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
2-hydroxy-2-oxoacetate;[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 44662275
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7344136
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 1400992
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate?
The IUPAC name of (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate (CID 44663448) is (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate is O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1.O=C([O-])C(=O)O.
What is the InChIKey of (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate?
The InChIKey is CVFPITPMXFHTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.C2H2O4/c25-22(24-14-12-19-9-4-5-10-20(19)17-24)21-11-6-13-23(16-21)15-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-5,7-10,21H,6,11-17H2;(H,3,4)(H,5,6).
What are the key properties of (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate?
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate has a molecular weight of 424.50 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).