2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C21H22N4O6 — CID 73050970

IUPAC2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ncc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2C)cn1
InChIInChI=1S/C21H22N4O6/c1-12-7-14(8-24-20(12)31-15-4-3-13(2)22-9-15)11-25-6-5-16(26)18(21(25)30)19(29)23-10-17(27)28/h3-4,7-9,26H,5-6,10-11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyRFXWUFSZMCEBGS-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.63
Rot. Bonds7

About 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73050970) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73050970
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ncc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2C)cn1
InChIInChI=1S/C21H22N4O6/c1-12-7-14(8-24-20(12)31-15-4-3-13(2)22-9-15)11-25-6-5-16(26)18(21(25)30)19(29)23-10-17(27)28/h3-4,7-9,26H,5-6,10-11H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyRFXWUFSZMCEBGS-UHFFFAOYSA-N
XLogP1.63
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73050970) is 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is Cc1ccc(Oc2ncc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2C)cn1.
What is the InChIKey of 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is RFXWUFSZMCEBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-12-7-14(8-24-20(12)31-15-4-3-13(2)22-9-15)11-25-6-5-16(26)18(21(25)30)19(29)23-10-17(27)28/h3-4,7-9,26H,5-6,10-11H2,1-2H3,(H,23,29)(H,27,28).
What are the key properties of 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 426.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[[5-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73050970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).