2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone

C19H28N4O7 — CID 118261150

IUPAC2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone
SMILESCC(C)OCc1cn(CC(=O)C2=CCC(CC3OC(CO)C(O)C(O)C3O)=N2)nn1
InChIInChI=1S/C19H28N4O7/c1-10(2)29-9-12-6-23(22-21-12)7-14(25)13-4-3-11(20-13)5-15-17(26)19(28)18(27)16(8-24)30-15/h4,6,10,15-19,24,26-28H,3,5,7-9H2,1-2H3
InChIKeyQIJBYUFJMCPJFW-UHFFFAOYSA-N
MW424.45 g/mol
LogP-1.27
Rot. Bonds9

About 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone

2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone (PubChem CID 118261150) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone
PubChem CID118261150
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone
SMILESCC(C)OCc1cn(CC(=O)C2=CCC(CC3OC(CO)C(O)C(O)C3O)=N2)nn1
InChIInChI=1S/C19H28N4O7/c1-10(2)29-9-12-6-23(22-21-12)7-14(25)13-4-3-11(20-13)5-15-17(26)19(28)18(27)16(8-24)30-15/h4,6,10,15-19,24,26-28H,3,5,7-9H2,1-2H3
InChIKeyQIJBYUFJMCPJFW-UHFFFAOYSA-N
XLogP-1.27
TPSA159.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone?
The IUPAC name of 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone (CID 118261150) is 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone?
The canonical SMILES for 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone is CC(C)OCc1cn(CC(=O)C2=CCC(CC3OC(CO)C(O)C(O)C3O)=N2)nn1.
What is the InChIKey of 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone?
The InChIKey is QIJBYUFJMCPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-10(2)29-9-12-6-23(22-21-12)7-14(25)13-4-3-11(20-13)5-15-17(26)19(28)18(27)16(8-24)30-15/h4,6,10,15-19,24,26-28H,3,5,7-9H2,1-2H3.
What are the key properties of 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone?
2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone has a molecular weight of 424.45 g/mol, XLogP of -1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone is sourced from PubChem (CID 118261150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).