[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate

C25H37N3O5 — CID 44661611

IUPAC[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
SMILESO=C(C1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C23H35N3O.C2H2O4/c27-23(25-13-5-2-6-14-25)21-10-7-15-26(19-21)22-11-16-24(17-12-22)18-20-8-3-1-4-9-20;3-1(4)2(5)6/h1,3-4,8-9,21-22H,2,5-7,10-19H2;(H,3,4)(H,5,6)
InChIKeySHNXJTHPKJDCGL-UHFFFAOYSA-N
MW459.59 g/mol
LogP-0.22
Rot. Bonds4

About [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate

[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate (PubChem CID 44661611) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
PubChem CID44661611
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
SMILESO=C(C1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCC1.O=C([O-])C(=O)O
InChIInChI=1S/C23H35N3O.C2H2O4/c27-23(25-13-5-2-6-14-25)21-10-7-15-26(19-21)22-11-16-24(17-12-22)18-20-8-3-1-4-9-20;3-1(4)2(5)6/h1,3-4,8-9,21-22H,2,5-7,10-19H2;(H,3,4)(H,5,6)
InChIKeySHNXJTHPKJDCGL-UHFFFAOYSA-N
XLogP-0.22
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 1423531
azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate
CID 44663480
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 45244406
[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3039575
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
The IUPAC name of [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate (CID 44661611) is [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate is O=C(C1CCCN(C2CC[NH+](Cc3ccccc3)CC2)C1)N1CCCCC1.O=C([O-])C(=O)O.
What is the InChIKey of [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
The InChIKey is SHNXJTHPKJDCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O.C2H2O4/c27-23(25-13-5-2-6-14-25)21-10-7-15-26(19-21)22-11-16-24(17-12-22)18-20-8-3-1-4-9-20;3-1(4)2(5)6/h1,3-4,8-9,21-22H,2,5-7,10-19H2;(H,3,4)(H,5,6).
What are the key properties of [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate?
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate has a molecular weight of 459.59 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44661611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).