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

C28H35N3O6 — CID 3930900

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

methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3930900) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 3930900
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)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)C2c2ccc(C(C)C)cc2)c1C
• InChI: InChI=1S/C28H35N3O6/c1-16(2)19-6-8-20(9-7-19)24-22(25(32)21-17(3)23(28(35)36-5)29-18(21)4)26(33)27(34)31(24)11-10-30-12-14-37-15-13-30/h6-9,16,24,29,32H,10-15H2,1-5H3
• InChIKey: MNXBADSROKPFME-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 112.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.30
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 methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3930900) is methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)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)C2c2ccc(C(C)C)cc2)c1C.

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

The InChIKey is MNXBADSROKPFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-16(2)19-6-8-20(9-7-19)24-22(25(32)21-17(3)23(28(35)36-5)29-18(21)4)26(33)27(34)31(24)11-10-30-12-14-37-15-13-30/h6-9,16,24,29,32H,10-15H2,1-5H3.

What are the key properties of methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[hydroxy-[1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3930900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).