azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate

C22H39N3O5 — CID 44663480

IUPACazepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate
SMILESCCC[NH+]1CCC(N2CCCC(C(=O)N3CCCCCC3)C2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C20H37N3O.C2H2O4/c1-2-11-21-15-9-19(10-16-21)23-14-7-8-18(17-23)20(24)22-12-5-3-4-6-13-22;3-1(4)2(5)6/h18-19H,2-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyOTLMVJXTBDIPND-UHFFFAOYSA-N
MW425.57 g/mol
LogP-0.62
Rot. Bonds4

About azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate

azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate (PubChem CID 44663480) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Nameazepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate
PubChem CID44663480
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Nameazepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate
SMILESCCC[NH+]1CCC(N2CCCC(C(=O)N3CCCCCC3)C2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C20H37N3O.C2H2O4/c1-2-11-21-15-9-19(10-16-21)23-14-7-8-18(17-23)20(24)22-12-5-3-4-6-13-22;3-1(4)2(5)6/h18-19H,2-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyOTLMVJXTBDIPND-UHFFFAOYSA-N
XLogP-0.62
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate with MolForge

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Related Compounds

[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 1423531
1-propylpiperidin-1-ium-4-carboxylate
CID 26667114
2-(methylamino)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 70742658
cyclohexyl-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7371550
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
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
1-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110686076
1-[4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 56879136
4-(dimethylamino)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 70735176

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate?
The IUPAC name of azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate (CID 44663480) is azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate is CCC[NH+]1CCC(N2CCCC(C(=O)N3CCCCCC3)C2)CC1.O=C([O-])C(=O)O.
What is the InChIKey of azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate?
The InChIKey is OTLMVJXTBDIPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O.C2H2O4/c1-2-11-21-15-9-19(10-16-21)23-14-7-8-18(17-23)20(24)22-12-5-3-4-6-13-22;3-1(4)2(5)6/h18-19H,2-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate?
azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate has a molecular weight of 425.57 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(1-propylpiperidin-1-ium-4-yl)piperidin-3-yl]methanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44663480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).