(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid

C14H17N3O3 — CID 60941834

IUPAC(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(N2CCCCC2)nc1
InChIInChI=1S/C14H17N3O3/c18-13(6-7-14(19)20)16-11-4-5-12(15-10-11)17-8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,16,18)(H,19,20)/b7-6+
InChIKeyQLIJSVHSWOBPPP-VOTSOKGWSA-N
MW275.31 g/mol
LogP1.65
Rot. Bonds4

About (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid

(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid (PubChem CID 60941834) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid
PubChem CID60941834
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(N2CCCCC2)nc1
InChIInChI=1S/C14H17N3O3/c18-13(6-7-14(19)20)16-11-4-5-12(15-10-11)17-8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,16,18)(H,19,20)/b7-6+
InChIKeyQLIJSVHSWOBPPP-VOTSOKGWSA-N
XLogP1.65
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid with MolForge

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Related Compounds

N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
CID 46450744
N-[6-(azepan-1-yl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 113015875
3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
N-[6-(azepan-1-yl)-3-pyridinyl]-2-piperidin-1-ylacetamide
CID 155391895
N-(6-piperidin-1-yl-3-pyridinyl)pentanamide
CID 18144003
(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
ethyl N-(6-piperidin-1-yl-3-pyridinyl)carbamate
CID 60715583
tert-butyl N-[6-(azepan-1-yl)-3-pyridinyl]carbamate
CID 113015925
N-[6-(azepan-1-yl)-3-pyridinyl]-3,3-diphenylpropanamide
CID 113015896
6-amino-N-(6-piperidin-1-yl-3-pyridinyl)hexanamide
CID 43704579
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid (CID 60941834) is (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(N2CCCCC2)nc1.
What is the InChIKey of (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid?
The InChIKey is QLIJSVHSWOBPPP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(6-7-14(19)20)16-11-4-5-12(15-10-11)17-8-2-1-3-9-17/h4-7,10H,1-3,8-9H2,(H,16,18)(H,19,20)/b7-6+.
What are the key properties of (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid is sourced from PubChem (CID 60941834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).