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

C29H23N3O4 — CID 6230314

IUPAC(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
SMILESO=C1C(=O)N(Cc2ccc[nH+]c2)C(c2cccnc2)/C1=C(\[O-])c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H23N3O4/c33-27(22-10-12-24(13-11-22)36-19-20-6-2-1-3-7-20)25-26(23-9-5-15-31-17-23)32(29(35)28(25)34)18-21-8-4-14-30-16-21/h1-17,26,33H,18-19H2/b27-25+
InChIKeyXBTFJFSMKKGYGC-IMVLJIQESA-N
MW477.52 g/mol
LogP2.90
Rot. Bonds7

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

(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate (PubChem CID 6230314) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
PubChem CID6230314
Molecular FormulaC29H23N3O4
Molecular Weight477.52 g/mol
Exact Mass477.17
IUPAC Name(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
SMILESO=C1C(=O)N(Cc2ccc[nH+]c2)C(c2cccnc2)/C1=C(\[O-])c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H23N3O4/c33-27(22-10-12-24(13-11-22)36-19-20-6-2-1-3-7-20)25-26(23-9-5-15-31-17-23)32(29(35)28(25)34)18-21-8-4-14-30-16-21/h1-17,26,33H,18-19H2/b27-25+
InChIKeyXBTFJFSMKKGYGC-IMVLJIQESA-N
XLogP2.90
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.90
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'}

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Related Compounds

(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4976758
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222474
(E)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6239252
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 5036739
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
4-[[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 4751585
[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 4670138
(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6253192
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 4678931
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 4921041
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912

Frequently Asked Questions

What is the IUPAC name of (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate?
The IUPAC name of (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate (CID 6230314) is (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate.
What is the SMILES notation for (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate?
The canonical SMILES for (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate is O=C1C(=O)N(Cc2ccc[nH+]c2)C(c2cccnc2)/C1=C(\[O-])c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate?
The InChIKey is XBTFJFSMKKGYGC-IMVLJIQESA-N. The full InChI is InChI=1S/C29H23N3O4/c33-27(22-10-12-24(13-11-22)36-19-20-6-2-1-3-7-20)25-26(23-9-5-15-31-17-23)32(29(35)28(25)34)18-21-8-4-14-30-16-21/h1-17,26,33H,18-19H2/b27-25+.
What are the key properties of (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate?
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate has a molecular weight of 477.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 6230314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).