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'}

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