[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C26H33N3O7 — CID 3934984

IUPAC[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C26H33N3O7/c1-14-19(15(2)27-21(14)26(33)36-7)23(30)20-22(17-13-16(34-5)9-10-18(17)35-6)29(25(32)24(20)31)12-8-11-28(3)4/h9-10,13,22,27,30H,8,11-12H2,1-7H3
InChIKeyNFLQSSIXHZMOIV-UHFFFAOYSA-N
MW499.56 g/mol
LogP0.19
Rot. Bonds9

About [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 3934984) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
PubChem CID3934984
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
SMILESCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C26H33N3O7/c1-14-19(15(2)27-21(14)26(33)36-7)23(30)20-22(17-13-16(34-5)9-10-18(17)35-6)29(25(32)24(20)31)12-8-11-28(3)4/h9-10,13,22,27,30H,8,11-12H2,1-7H3
InChIKeyNFLQSSIXHZMOIV-UHFFFAOYSA-N
XLogP0.19
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 50.19
H-Bond Donors ≤ 52
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 [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-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

[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3549700
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6251920
methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98487487
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3884554
(E)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6040632
[1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3490835
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6255262
(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3909105
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 6083435
[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 5204782
methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28747899
[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 [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 3934984) is [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is COC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cc(OC)ccc2OC)c1C.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
The InChIKey is NFLQSSIXHZMOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-14-19(15(2)27-21(14)26(33)36-7)23(30)20-22(17-13-16(34-5)9-10-18(17)35-6)29(25(32)24(20)31)12-8-11-28(3)4/h9-10,13,22,27,30H,8,11-12H2,1-7H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?
[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 499.56 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 3934984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).