methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H35N3O7 — CID 28747899

About methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 28747899) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 28747899
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H35N3O7/c1-8-29(9-2)12-13-30-23(18-14-17(35-5)10-11-19(18)36-6)21(25(32)26(30)33)24(31)20-15(3)22(27(34)37-7)28-16(20)4/h10-11,14,23,28,31H,8-9,12-13H2,1-7H3/t23-/m0/s1
• InChIKey: PAGHKFSFEQAXQL-QHCPKHFHSA-N
• XLogP: 3.20
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 28747899) is methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is PAGHKFSFEQAXQL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-8-29(9-2)12-13-30-23(18-14-17(35-5)10-11-19(18)36-6)21(25(32)26(30)33)24(31)20-15(3)22(27(34)37-7)28-16(20)4/h10-11,14,23,28,31H,8-9,12-13H2,1-7H3/t23-/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[2-(diethylamino)ethyl]-2-(2,5-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 28747899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).