2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid

C17H21N3O4 — CID 110284340

IUPAC2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid
SMILESC=CCCCN1CCN(C(=O)c2cccnc2)C(CC(=O)O)C1=O
InChIInChI=1S/C17H21N3O4/c1-2-3-4-8-19-9-10-20(14(17(19)24)11-15(21)22)16(23)13-6-5-7-18-12-13/h2,5-7,12,14H,1,3-4,8-11H2,(H,21,22)
InChIKeyLZSCECLEFFIYNA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.18
Rot. Bonds7

About 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid

2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid (PubChem CID 110284340) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid
PubChem CID110284340
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid
SMILESC=CCCCN1CCN(C(=O)c2cccnc2)C(CC(=O)O)C1=O
InChIInChI=1S/C17H21N3O4/c1-2-3-4-8-19-9-10-20(14(17(19)24)11-15(21)22)16(23)13-6-5-7-18-12-13/h2,5-7,12,14H,1,3-4,8-11H2,(H,21,22)
InChIKeyLZSCECLEFFIYNA-UHFFFAOYSA-N
XLogP1.18
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
2-[1-benzoyl-4-(cyclobutylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284320
(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one
CID 146607210
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
[(1R,6R,9R)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridin-3-ylmethanone
CID 98811903
2-[1-(4-fluorobenzoyl)-4-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284411
2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 124528438
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 125022011
2-[4-(cyclopropylmethyl)-1-(naphthalene-1-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284433
hex-5-enoyl pyridine-3-carboxylate
CID 175156947

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid (CID 110284340) is 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid is C=CCCCN1CCN(C(=O)c2cccnc2)C(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid?
The InChIKey is LZSCECLEFFIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-3-4-8-19-9-10-20(14(17(19)24)11-15(21)22)16(23)13-6-5-7-18-12-13/h2,5-7,12,14H,1,3-4,8-11H2,(H,21,22).
What are the key properties of 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid?
2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 110284340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).