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

C20H30N4O3 — CID 22378018

IUPAC3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
SMILESCCC(=O)C(CC1CCNCC1)(C(=O)O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H30N4O3/c1-2-18(25)20(19(26)27,15-16-3-7-21-8-4-16)24-13-11-23(12-14-24)17-5-9-22-10-6-17/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3,(H,26,27)
InChIKeyMLTSBRFZEDWDGV-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.40
Rot. Bonds7

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

3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid (PubChem CID 22378018) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
PubChem CID22378018
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
SMILESCCC(=O)C(CC1CCNCC1)(C(=O)O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H30N4O3/c1-2-18(25)20(19(26)27,15-16-3-7-21-8-4-16)24-13-11-23(12-14-24)17-5-9-22-10-6-17/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3,(H,26,27)
InChIKeyMLTSBRFZEDWDGV-UHFFFAOYSA-N
XLogP1.40
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid?
The IUPAC name of 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid (CID 22378018) is 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid is CCC(=O)C(CC1CCNCC1)(C(=O)O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid?
The InChIKey is MLTSBRFZEDWDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-18(25)20(19(26)27,15-16-3-7-21-8-4-16)24-13-11-23(12-14-24)17-5-9-22-10-6-17/h5-6,9-10,16,21H,2-4,7-8,11-15H2,1H3,(H,26,27).
What are the key properties of 3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid?
3-oxo-2-(piperidin-4-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid has a molecular weight of 374.49 g/mol, XLogP of 1.40, 7 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-ylmethyl)-2-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 22378018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).