2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine

C24H36N4O9 — CID 118747299

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 118747299) has the molecular formula C24H36N4O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
• PubChem CID: 118747299
• Molecular Formula: C24H36N4O9
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
• SMILES: Cc1ccc(CN(CCCN2CCOCC2)Cc2cnn(C)c2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H28N4O2.C6H8O7/c1-16-4-5-18(24-16)15-22(14-17-12-19-20(2)13-17)7-3-6-21-8-10-23-11-9-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,12-13H,3,6-11,14-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: OXTBXRYPMPVVGY-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 178.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine (CID 118747299) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine is Cc1ccc(CN(CCCN2CCOCC2)Cc2cnn(C)c2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine?

The InChIKey is OXTBXRYPMPVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C6H8O7/c1-16-4-5-18(24-16)15-22(14-17-12-19-20(2)13-17)7-3-6-21-8-10-23-11-9-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,12-13H,3,6-11,14-15H2,1-2H3;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;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 524.57 g/mol, XLogP of 0.80, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 118747299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).