[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

C26H28N4O5 — CID 3932213

IUPAC[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCOC(=O)c1ccc(C2C(=C([O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-16-21(29-14-6-5-8-19(29)27-16)23(31)20-22(17-9-11-18(12-10-17)26(34)35-4)30(25(33)24(20)32)15-7-13-28(2)3/h5-6,8-12,14,22,31H,7,13,15H2,1-4H3
InChIKeyDNGDUBDUKYGGQC-UHFFFAOYSA-N
MW476.53 g/mol
LogP0.19
Rot. Bonds7

About [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 3932213) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
PubChem CID3932213
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
SMILESCOC(=O)c1ccc(C2C(=C([O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-16-21(29-14-6-5-8-19(29)27-16)23(31)20-22(17-9-11-18(12-10-17)26(34)35-4)30(25(33)24(20)32)15-7-13-28(2)3/h5-6,8-12,14,22,31H,7,13,15H2,1-4H3
InChIKeyDNGDUBDUKYGGQC-UHFFFAOYSA-N
XLogP0.19
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate with MolForge

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

Launch Full Analysis

Related Compounds

[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4026752
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3894081
[2-(3-chlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 4597647
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3492410
(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6281889
methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 40837849
3-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4114843
methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6319770
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6049689
(E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6160933
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3936583
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5238742

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 3932213) is [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is COC(=O)c1ccc(C2C(=C([O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
The InChIKey is DNGDUBDUKYGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-21(29-14-6-5-8-19(29)27-16)23(31)20-22(17-9-11-18(12-10-17)26(34)35-4)30(25(33)24(20)32)15-7-13-28(2)3/h5-6,8-12,14,22,31H,7,13,15H2,1-4H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 476.53 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 3932213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).