methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C28H35N3O9 — CID 4288540

About methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4288540) has the molecular formula C28H35N3O9 and a molecular weight of 557.60 g/mol. Its IUPAC name is methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 4288540
• Molecular Formula: C28H35N3O9
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.24
• IUPAC Name: methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)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: 2.20
• TPSA: 139.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4288540) is methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cc(OC)c(OC)c(OC)c2)c1C.

What is the InChIKey of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

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 methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).