3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid

C21H32N4O3 — CID 67706362

IUPAC3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid
SMILESCCCCC(=O)C(C(=O)O)(C1CCNCC1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H32N4O3/c1-2-3-4-19(26)21(20(27)28,17-5-9-22-10-6-17)25-15-13-24(14-16-25)18-7-11-23-12-8-18/h7-8,11-12,17,22H,2-6,9-10,13-16H2,1H3,(H,27,28)
InChIKeyWWUAVFOEOFODRO-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.79
Rot. Bonds8

About 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid

3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid (PubChem CID 67706362) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid.

Molecular Properties

Compound Name3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid
PubChem CID67706362
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid
SMILESCCCCC(=O)C(C(=O)O)(C1CCNCC1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H32N4O3/c1-2-3-4-19(26)21(20(27)28,17-5-9-22-10-6-17)25-15-13-24(14-16-25)18-7-11-23-12-8-18/h7-8,11-12,17,22H,2-6,9-10,13-16H2,1H3,(H,27,28)
InChIKeyWWUAVFOEOFODRO-UHFFFAOYSA-N
XLogP1.79
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 22378018
(4-pyridin-4-ylpiperazin-1-yl) 3-oxo-2-piperidin-4-ylpentanoate
CID 67706408
[1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-piperidin-4-ylacetate;hydrochloride
CID 67706422
ethyl 2-piperidin-4-yl-4-pyridin-4-ylpiperazine-1-carboxylate
CID 91350585
1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
CID 129086287
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
2-(butylsulfonylamino)-2-[4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
CID 70189907
2-(1-pyridin-4-ylpiperidin-4-yl)acetate
CID 18918250
N-propyl-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47117590
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid?
The IUPAC name of 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid (CID 67706362) is 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid.
What is the SMILES notation for 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid?
The canonical SMILES for 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid is CCCCC(=O)C(C(=O)O)(C1CCNCC1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid?
The InChIKey is WWUAVFOEOFODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-2-3-4-19(26)21(20(27)28,17-5-9-22-10-6-17)25-15-13-24(14-16-25)18-7-11-23-12-8-18/h7-8,11-12,17,22H,2-6,9-10,13-16H2,1H3,(H,27,28).
What are the key properties of 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid?
3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid has a molecular weight of 388.51 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-piperidin-4-yl-2-(4-pyridin-4-ylpiperazin-1-yl)heptanoic acid is sourced from PubChem (CID 67706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).