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

C21H21N3O6 — CID 118177100

IUPAC2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OCc3cccnc3)cc2)C1=O
InChIInChI=1S/C21H21N3O6/c25-17-7-9-24(21(29)19(17)20(28)23-11-18(26)27)12-14-3-5-16(6-4-14)30-13-15-2-1-8-22-10-15/h1-6,8,10,25H,7,9,11-13H2,(H,23,28)(H,26,27)
InChIKeyMYDHODORVIRXCF-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.41
Rot. Bonds8

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

2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177100) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118177100
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OCc3cccnc3)cc2)C1=O
InChIInChI=1S/C21H21N3O6/c25-17-7-9-24(21(29)19(17)20(28)23-11-18(26)27)12-14-3-5-16(6-4-14)30-13-15-2-1-8-22-10-15/h1-6,8,10,25H,7,9,11-13H2,(H,23,28)(H,26,27)
InChIKeyMYDHODORVIRXCF-UHFFFAOYSA-N
XLogP1.41
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177100) is 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(OCc3cccnc3)cc2)C1=O.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is MYDHODORVIRXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-17-7-9-24(21(29)19(17)20(28)23-11-18(26)27)12-14-3-5-16(6-4-14)30-13-15-2-1-8-22-10-15/h1-6,8,10,25H,7,9,11-13H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 411.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).