2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid

C22H21N3O5 — CID 91242061

IUPAC2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]c1c(C)c(C=C=Cc2ccc(N3CCOCC3)cc2)c(=O)n(CC(=O)O)c1O
InChIInChI=1S/C22H21N3O5/c1-15-18(21(28)25(14-19(26)27)22(29)20(15)23-2)5-3-4-16-6-8-17(9-7-16)24-10-12-30-13-11-24/h4-9,29H,10-14H2,1H3,(H,26,27)
InChIKeyIUZZERXFTGIEBB-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid

2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid (PubChem CID 91242061) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid
PubChem CID91242061
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]c1c(C)c(C=C=Cc2ccc(N3CCOCC3)cc2)c(=O)n(CC(=O)O)c1O
InChIInChI=1S/C22H21N3O5/c1-15-18(21(28)25(14-19(26)27)22(29)20(15)23-2)5-3-4-16-6-8-17(9-7-16)24-10-12-30-13-11-24/h4-9,29H,10-14H2,1H3,(H,26,27)
InChIKeyIUZZERXFTGIEBB-UHFFFAOYSA-N
XLogP2.66
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid (CID 91242061) is 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid is [C-]#[N+]c1c(C)c(C=C=Cc2ccc(N3CCOCC3)cc2)c(=O)n(CC(=O)O)c1O.
What is the InChIKey of 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid?
The InChIKey is IUZZERXFTGIEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15-18(21(28)25(14-19(26)27)22(29)20(15)23-2)5-3-4-16-6-8-17(9-7-16)24-10-12-30-13-11-24/h4-9,29H,10-14H2,1H3,(H,26,27).
What are the key properties of 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid?
2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-isocyano-4-methyl-5-[3-(4-morpholin-4-ylphenyl)propa-1,2-dienyl]-6-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 91242061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).