4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate

C17H19N3O6 — CID 158729520

IUPAC4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate
SMILESCC(=O)C1=NC(COC(=O)CCC(=O)OCc2cnc(C(C)=O)[nH]2)=CC1
InChIInChI=1S/C17H19N3O6/c1-10(21)14-4-3-12(19-14)8-25-15(23)5-6-16(24)26-9-13-7-18-17(20-13)11(2)22/h3,7H,4-6,8-9H2,1-2H3,(H,18,20)
InChIKeyQNXXLTKOKBTHRH-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.30
Rot. Bonds9

About 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate

4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate (PubChem CID 158729520) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate
PubChem CID158729520
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate
SMILESCC(=O)C1=NC(COC(=O)CCC(=O)OCc2cnc(C(C)=O)[nH]2)=CC1
InChIInChI=1S/C17H19N3O6/c1-10(21)14-4-3-12(19-14)8-25-15(23)5-6-16(24)26-9-13-7-18-17(20-13)11(2)22/h3,7H,4-6,8-9H2,1-2H3,(H,18,20)
InChIKeyQNXXLTKOKBTHRH-UHFFFAOYSA-N
XLogP1.30
TPSA127.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate?
The IUPAC name of 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate (CID 158729520) is 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate.
What is the SMILES notation for 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate?
The canonical SMILES for 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate is CC(=O)C1=NC(COC(=O)CCC(=O)OCc2cnc(C(C)=O)[nH]2)=CC1.
What is the InChIKey of 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate?
The InChIKey is QNXXLTKOKBTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-10(21)14-4-3-12(19-14)8-25-15(23)5-6-16(24)26-9-13-7-18-17(20-13)11(2)22/h3,7H,4-6,8-9H2,1-2H3,(H,18,20).
What are the key properties of 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate?
4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate has a molecular weight of 361.35 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate is sourced from PubChem (CID 158729520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).