methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H33N3O8 — CID 98314577

About methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98314577) has the molecular formula C27H33N3O8 and a molecular weight of 527.57 g/mol. Its IUPAC name is methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 98314577
• Molecular Formula: C27H33N3O8
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.23
• IUPAC Name: methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C
• InChI: InChI=1S/C27H33N3O8/c1-15-20(16(2)28-22(15)27(34)37-5)24(31)21-23(18-14-17(35-3)6-7-19(18)36-4)30(26(33)25(21)32)9-8-29-10-12-38-13-11-29/h6-7,14,23,28,31H,8-13H2,1-5H3/b24-21+/t23-/m1/s1
• InChIKey: BSNCVOJKEWBKBG-COUQNMRISA-N
• XLogP: 2.19
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.19
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 methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98314577) is methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C.

What is the InChIKey of methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is BSNCVOJKEWBKBG-COUQNMRISA-N. The full InChI is InChI=1S/C27H33N3O8/c1-15-20(16(2)28-22(15)27(34)37-5)24(31)21-23(18-14-17(35-3)6-7-19(18)36-4)30(26(33)25(21)32)9-8-29-10-12-38-13-11-29/h6-7,14,23,28,31H,8-13H2,1-5H3/b24-21+/t23-/m1/s1.

What are the key properties of methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98314577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).