[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

C30H25N3O4 — CID 5036739

IUPAC[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
SMILESCc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(Cc2ccc[nH+]c2)C1c1ccncc1
InChIInChI=1S/C30H25N3O4/c1-20-16-24(37-19-21-6-3-2-4-7-21)9-10-25(20)28(34)26-27(23-11-14-31-15-12-23)33(30(36)29(26)35)18-22-8-5-13-32-17-22/h2-17,27,34H,18-19H2,1H3
InChIKeyHBPRESKSFZPJCL-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.21
Rot. Bonds7

About [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (PubChem CID 5036739) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

Molecular Properties

Compound Name[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
PubChem CID5036739
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
SMILESCc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(Cc2ccc[nH+]c2)C1c1ccncc1
InChIInChI=1S/C30H25N3O4/c1-20-16-24(37-19-21-6-3-2-4-7-21)9-10-25(20)28(34)26-27(23-11-14-31-15-12-23)33(30(36)29(26)35)18-22-8-5-13-32-17-22/h2-17,27,34H,18-19H2,1H3
InChIKeyHBPRESKSFZPJCL-UHFFFAOYSA-N
XLogP3.21
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)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

(E)-[2-(4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6298807
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 3317257
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(E)-(4-butoxy-3-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6141927
(E)-(4-butoxy-2-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6145059
(4-butoxy-2-methylphenyl)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 3917701
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6230314
[4,5-dioxo-2-(3-phenoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3267714
[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 3455658
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3754651
(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4541324

Frequently Asked Questions

What is the IUPAC name of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?
The IUPAC name of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (CID 5036739) is [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.
What is the SMILES notation for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?
The canonical SMILES for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is Cc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(Cc2ccc[nH+]c2)C1c1ccncc1.
What is the InChIKey of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?
The InChIKey is HBPRESKSFZPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-20-16-24(37-19-21-6-3-2-4-7-21)9-10-25(20)28(34)26-27(23-11-14-31-15-12-23)33(30(36)29(26)35)18-22-8-5-13-32-17-22/h2-17,27,34H,18-19H2,1H3.
What are the key properties of [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate has a molecular weight of 491.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 5036739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).