(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C28H35N3O6 — CID 3665641

About (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 3665641) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 3665641
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(C)cc2)c1C
• InChI: InChI=1S/C28H35N3O6/c1-5-37-28(35)23-18(3)21(19(4)29-23)25(32)22-24(20-9-7-17(2)8-10-20)31(27(34)26(22)33)12-6-11-30-13-15-36-16-14-30/h7-10,24,29,32H,5-6,11-16H2,1-4H3
• InChIKey: VUZUHRNRTWINNJ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 116.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	0.65
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 (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 3665641) is (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(C)cc2)c1C.

What is the InChIKey of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is VUZUHRNRTWINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-5-37-28(35)23-18(3)21(19(4)29-23)25(32)22-24(20-9-7-17(2)8-10-20)31(27(34)26(22)33)12-6-11-30-13-15-36-16-14-30/h7-10,24,29,32H,5-6,11-16H2,1-4H3.

What are the key properties of (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 509.60 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3665641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).