3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid

C25H25N3O5 — CID 91490959

IUPAC3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid
SMILESCc1c(C=C=Cc2ccc(N(C)C)cc2)c(O)n(-c2cccc(C(=O)O)c2)c(=O)c1OCN
InChIInChI=1S/C25H25N3O5/c1-16-21(9-4-6-17-10-12-19(13-11-17)27(2)3)23(29)28(24(30)22(16)33-15-26)20-8-5-7-18(14-20)25(31)32/h5-14,29H,15,26H2,1-3H3,(H,31,32)
InChIKeyMUDOWWJCFDXKHK-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.24
Rot. Bonds7

About 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid

3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid (PubChem CID 91490959) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid
PubChem CID91490959
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid
SMILESCc1c(C=C=Cc2ccc(N(C)C)cc2)c(O)n(-c2cccc(C(=O)O)c2)c(=O)c1OCN
InChIInChI=1S/C25H25N3O5/c1-16-21(9-4-6-17-10-12-19(13-11-17)27(2)3)23(29)28(24(30)22(16)33-15-26)20-8-5-7-18(14-20)25(31)32/h5-14,29H,15,26H2,1-3H3,(H,31,32)
InChIKeyMUDOWWJCFDXKHK-UHFFFAOYSA-N
XLogP3.24
TPSA118.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
CID 90909601
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 89147270
4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 91284475
3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 71166009
4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 54138448
2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid
CID 90747849
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528410
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
CID 54268070
4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91199309
3-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid?
The IUPAC name of 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid (CID 91490959) is 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid?
The canonical SMILES for 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid is Cc1c(C=C=Cc2ccc(N(C)C)cc2)c(O)n(-c2cccc(C(=O)O)c2)c(=O)c1OCN.
What is the InChIKey of 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid?
The InChIKey is MUDOWWJCFDXKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-16-21(9-4-6-17-10-12-19(13-11-17)27(2)3)23(29)28(24(30)22(16)33-15-26)20-8-5-7-18(14-20)25(31)32/h5-14,29H,15,26H2,1-3H3,(H,31,32).
What are the key properties of 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid?
3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid is sourced from PubChem (CID 91490959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).