(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate

C28H35N3O9 — CID 4288539

About (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate

(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 4288539) has the molecular formula C28H35N3O9 and a molecular weight of 557.60 g/mol. Its IUPAC name is (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 4288539
• Molecular Formula: C28H35N3O9
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.24
• IUPAC Name: (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: COC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cc(OC)c(OC)c(OC)c2)c1C
• InChI: InChI=1S/C28H35N3O9/c1-15-20(16(2)29-22(15)28(35)39-6)24(32)21-23(17-13-18(36-3)26(38-5)19(14-17)37-4)31(27(34)25(21)33)8-7-30-9-11-40-12-10-30/h13-14,23,29,32H,7-12H2,1-6H3
• InChIKey: WDUDWKVBKQFLKE-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 143.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 4288539) is (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate is COC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cc(OC)c(OC)c(OC)c2)c1C.

What is the InChIKey of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The InChIKey is WDUDWKVBKQFLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O9/c1-15-20(16(2)29-22(15)28(35)39-6)24(32)21-23(17-13-18(36-3)26(38-5)19(14-17)37-4)31(27(34)25(21)33)8-7-30-9-11-40-12-10-30/h13-14,23,29,32H,7-12H2,1-6H3.

What are the key properties of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate?

(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 557.60 g/mol, XLogP of -0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4288539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).