5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid

C26H24N4O6 — CID 22900604

IUPAC5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]C1=C(C)/C(=N\c2ccc(N(CC)CC)cc2C)C(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1=O
InChIInChI=1S/C26H24N4O6/c1-6-29(7-2)18-8-9-20(14(3)10-18)28-22-15(4)21(27-5)23(31)30(24(22)32)19-12-16(25(33)34)11-17(13-19)26(35)36/h8-13H,6-7H2,1-4H3,(H,33,34)(H,35,36)/b28-22+
InChIKeyLOHUJHJFLIOAOO-XAYXJRQQSA-N
MW488.50 g/mol
LogP4.08
Rot. Bonds7

About 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid

5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid (PubChem CID 22900604) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
PubChem CID22900604
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]C1=C(C)/C(=N\c2ccc(N(CC)CC)cc2C)C(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1=O
InChIInChI=1S/C26H24N4O6/c1-6-29(7-2)18-8-9-20(14(3)10-18)28-22-15(4)21(27-5)23(31)30(24(22)32)19-12-16(25(33)34)11-17(13-19)26(35)36/h8-13H,6-7H2,1-4H3,(H,33,34)(H,35,36)/b28-22+
InChIKeyLOHUJHJFLIOAOO-XAYXJRQQSA-N
XLogP4.08
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid (CID 22900604) is 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid is [C-]#[N+]C1=C(C)/C(=N\c2ccc(N(CC)CC)cc2C)C(=O)N(c2cc(C(=O)O)cc(C(=O)O)c2)C1=O.
What is the InChIKey of 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid?
The InChIKey is LOHUJHJFLIOAOO-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-6-29(7-2)18-8-9-20(14(3)10-18)28-22-15(4)21(27-5)23(31)30(24(22)32)19-12-16(25(33)34)11-17(13-19)26(35)36/h8-13H,6-7H2,1-4H3,(H,33,34)(H,35,36)/b28-22+.
What are the key properties of 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid?
5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22900604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).