3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

C25H25N3O5 — CID 89147270

IUPAC3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILESCC1=C(OCN)C(=O)N(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1
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/h4-14H,15,26H2,1-3H3,(H,31,32)/b6-4+,21-9-
InChIKeyQVCOGTGDVZFPCT-GQBSEURRSA-N
MW447.49 g/mol
LogP3.17
Rot. Bonds7

About 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (PubChem CID 89147270) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
PubChem CID89147270
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILESCC1=C(OCN)C(=O)N(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1
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/h4-14H,15,26H2,1-3H3,(H,31,32)/b6-4+,21-9-
InChIKeyQVCOGTGDVZFPCT-GQBSEURRSA-N
XLogP3.17
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.17
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 71166009
3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid
CID 4237921
3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid
CID 91490959
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
CID 122182261
3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 22900471
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 3294186
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 59072178
3-[3-[N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172980689
3-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide
CID 22900426

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The IUPAC name of 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (CID 89147270) is 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The canonical SMILES for 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is CC1=C(OCN)C(=O)N(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The InChIKey is QVCOGTGDVZFPCT-GQBSEURRSA-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/h4-14H,15,26H2,1-3H3,(H,31,32)/b6-4+,21-9-.
What are the key properties of 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is sourced from PubChem (CID 89147270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).