(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid

C15H18N2O4 — CID 126742876

IUPAC(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)C(=O)O)cn1)C1CCOCC1
InChIInChI=1S/C15H18N2O4/c1-17(12-6-8-21-9-7-12)14-5-3-11(10-16-14)2-4-13(18)15(19)20/h2-5,10,12H,6-9H2,1H3,(H,19,20)/b4-2+
InChIKeyRDIQZYUXGMSKIG-DUXPYHPUSA-N
MW290.32 g/mol
LogP1.36
Rot. Bonds5

About (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid

(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid (PubChem CID 126742876) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
PubChem CID126742876
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)C(=O)O)cn1)C1CCOCC1
InChIInChI=1S/C15H18N2O4/c1-17(12-6-8-21-9-7-12)14-5-3-11(10-16-14)2-4-13(18)15(19)20/h2-5,10,12H,6-9H2,1H3,(H,19,20)/b4-2+
InChIKeyRDIQZYUXGMSKIG-DUXPYHPUSA-N
XLogP1.36
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid (CID 126742876) is (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid is CN(c1ccc(/C=C/C(=O)C(=O)O)cn1)C1CCOCC1.
What is the InChIKey of (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid?
The InChIKey is RDIQZYUXGMSKIG-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-17(12-6-8-21-9-7-12)14-5-3-11(10-16-14)2-4-13(18)15(19)20/h2-5,10,12H,6-9H2,1H3,(H,19,20)/b4-2+.
What are the key properties of (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid?
(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 126742876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).