2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol

C26H36N2O10 — CID 171672043

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol (PubChem CID 171672043) has the molecular formula C26H36N2O10 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol
• PubChem CID: 171672043
• Molecular Formula: C26H36N2O10
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.24
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol
• SMILES: Cc1ccc(CN(CCCN2CCOCC2)Cc2ccccc2O)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H28N2O3.C6H8O7/c1-17-7-8-19(25-17)16-22(15-18-5-2-3-6-20(18)23)10-4-9-21-11-13-24-14-12-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-8,23H,4,9-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GNXAIOOICCDLNI-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 181.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol (CID 171672043) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol is Cc1ccc(CN(CCCN2CCOCC2)Cc2ccccc2O)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol?

The InChIKey is GNXAIOOICCDLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C6H8O7/c1-17-7-8-19(25-17)16-22(15-18-5-2-3-6-20(18)23)10-4-9-21-11-13-24-14-12-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-8,23H,4,9-16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol?

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol has a molecular weight of 536.58 g/mol, XLogP of 1.77, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol is sourced from PubChem (CID 171672043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).