methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H26N2O7 — CID 42677434

About methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677434) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
• PubChem CID: 42677434
• Molecular Formula: C25H26N2O7
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.17
• IUPAC Name: methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
• SMILES: COC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccco2)C(=O)c2ccc3c(c2)OCO3)c(C)n1C
• InChI: InChI=1S/C25H26N2O7/c1-14-21(15(2)26(4)22(14)25(30)31-5)23(28)16(3)27(12-18-7-6-10-32-18)24(29)17-8-9-19-20(11-17)34-13-33-19/h6-11,16H,12-13H2,1-5H3
• InChIKey: IIKFSSVAANRYDL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 100.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?

The IUPAC name of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677434) is methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccco2)C(=O)c2ccc3c(c2)OCO3)c(C)n1C.

What is the InChIKey of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?

The InChIKey is IIKFSSVAANRYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-14-21(15(2)26(4)22(14)25(30)31-5)23(28)16(3)27(12-18-7-6-10-32-18)24(29)17-8-9-19-20(11-17)34-13-33-19/h6-11,16H,12-13H2,1-5H3.

What are the key properties of methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?

methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).