1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide

C22H26N2O7 — CID 123435829

About 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 123435829) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 123435829
• Molecular Formula: C22H26N2O7
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.17
• IUPAC Name: 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide
• SMILES: CNC(=O)c1cc(C(=O)NC)cc(-c2ccccc2C2OC(CO)C(O)C(O)C2O)c1
• InChI: InChI=1S/C22H26N2O7/c1-23-21(29)12-7-11(8-13(9-12)22(30)24-2)14-5-3-4-6-15(14)20-19(28)18(27)17(26)16(10-25)31-20/h3-9,16-20,25-28H,10H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: YTYMVHBNEVPKIS-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 148.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide (CID 123435829) is 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)NC)cc(-c2ccccc2C2OC(CO)C(O)C(O)C2O)c1.

What is the InChIKey of 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is YTYMVHBNEVPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-23-21(29)12-7-11(8-13(9-12)22(30)24-2)14-5-3-4-6-15(14)20-19(28)18(27)17(26)16(10-25)31-20/h3-9,16-20,25-28H,10H2,1-2H3,(H,23,29)(H,24,30).

What are the key properties of 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide?

1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 430.46 g/mol, XLogP of -0.41, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-dimethyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123435829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).