[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C24H30N4O5 — CID 3895305

About [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 3895305) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

• Compound Name: [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• PubChem CID: 3895305
• Molecular Formula: C24H30N4O5
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.22
• IUPAC Name: [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• SMILES: CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccnc1
• InChI: InChI=1S/C24H30N4O5/c1-6-27(7-2)11-12-28-20(16-9-8-10-25-13-16)18(22(30)23(28)31)21(29)17-14(3)19(24(32)33-5)26-15(17)4/h8-10,13,20,26,29H,6-7,11-12H2,1-5H3
• InChIKey: QNROZQWKVWBMPE-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 3895305) is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccnc1.

What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The InChIKey is QNROZQWKVWBMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-6-27(7-2)11-12-28-20(16-9-8-10-25-13-16)18(22(30)23(28)31)21(29)17-14(3)19(24(32)33-5)26-15(17)4/h8-10,13,20,26,29H,6-7,11-12H2,1-5H3.

What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 454.53 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 3895305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).