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

C27H33N3O7 — CID 5238742

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

[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 5238742) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• PubChem CID: 5238742
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• SMILES: CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C(=O)OC)cc2)c1C
• InChI: InChI=1S/C27H33N3O7/c1-7-37-27(35)21-15(2)19(16(3)28-21)23(31)20-22(17-9-11-18(12-10-17)26(34)36-6)30(25(33)24(20)32)14-8-13-29(4)5/h9-12,22,28,31H,7-8,13-14H2,1-6H3
• InChIKey: FHCFCAGEZCFUJK-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 133.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 5238742) is [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C(=O)OC)cc2)c1C.

What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The InChIKey is FHCFCAGEZCFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-7-37-27(35)21-15(2)19(16(3)28-21)23(31)20-22(17-9-11-18(12-10-17)26(34)36-6)30(25(33)24(20)32)14-8-13-29(4)5/h9-12,22,28,31H,7-8,13-14H2,1-6H3.

What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 511.58 g/mol, XLogP of 0.35, 9 rotatable bonds, 2 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]-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 5238742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).