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

C21H21N3O5 — CID 118113152

IUPAC2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cn1
InChIInChI=1S/C21H21N3O5/c1-13-2-5-16(10-22-13)15-6-3-14(4-7-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-7,10,25H,8-9,11-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyKCTYMBWPUUVOIN-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.80
Rot. Bonds6

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

2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118113152) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118113152
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cn1
InChIInChI=1S/C21H21N3O5/c1-13-2-5-16(10-22-13)15-6-3-14(4-7-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-7,10,25H,8-9,11-12H2,1H3,(H,23,28)(H,26,27)
InChIKeyKCTYMBWPUUVOIN-UHFFFAOYSA-N
XLogP1.80
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118113152) is 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is Cc1ccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cn1.
What is the InChIKey of 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is KCTYMBWPUUVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-2-5-16(10-22-13)15-6-3-14(4-7-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-7,10,25H,8-9,11-12H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118113152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).