3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid

C22H18N4O5 — CID 20713135

IUPAC3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=N\c2ccc(N(C)C)cc2)C(=O)N(c2cc(C(=O)O)ccc2O)C1=O
InChIInChI=1S/C22H18N4O5/c1-12-18(23-2)20(28)26(16-11-13(22(30)31)5-10-17(16)27)21(29)19(12)24-14-6-8-15(9-7-14)25(3)4/h5-11,27H,1,3-4H3,(H,30,31)/b24-19+
InChIKeyYLAQUMJHZUDGRO-LYBHJNIJSA-N
MW418.41 g/mol
LogP3.00
Rot. Bonds4

About 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid

3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid (PubChem CID 20713135) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
PubChem CID20713135
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=N\c2ccc(N(C)C)cc2)C(=O)N(c2cc(C(=O)O)ccc2O)C1=O
InChIInChI=1S/C22H18N4O5/c1-12-18(23-2)20(28)26(16-11-13(22(30)31)5-10-17(16)27)21(29)19(12)24-14-6-8-15(9-7-14)25(3)4/h5-11,27H,1,3-4H3,(H,30,31)/b24-19+
InChIKeyYLAQUMJHZUDGRO-LYBHJNIJSA-N
XLogP3.00
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.00
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 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid with MolForge

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Related Compounds

3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 22900471
5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
CID 22900604
3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid
CID 20737172
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528410
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
4-[[4-(dimethylamino)phenyl]diazenyl]-3-nitrosobenzoic acid
CID 88907308
2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 22900483
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid (CID 20713135) is 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid is [C-]#[N+]C1=C(C)/C(=N\c2ccc(N(C)C)cc2)C(=O)N(c2cc(C(=O)O)ccc2O)C1=O.
What is the InChIKey of 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid?
The InChIKey is YLAQUMJHZUDGRO-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-12-18(23-2)20(28)26(16-11-13(22(30)31)5-10-17(16)27)21(29)19(12)24-14-6-8-15(9-7-14)25(3)4/h5-11,27H,1,3-4H3,(H,30,31)/b24-19+.
What are the key properties of 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid?
3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid has a molecular weight of 418.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 20713135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).