2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine

C29H40N2O11 — CID 171672175

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 171672175) has the molecular formula C29H40N2O11 and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
• PubChem CID: 171672175
• Molecular Formula: C29H40N2O11
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.26
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
• SMILES: COc1ccc(CN(Cc2ccc(CN3CCOCC3)o2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H32N2O4.C6H8O7/c1-26-20-6-4-19(5-7-20)15-25(16-21-3-2-12-28-21)18-23-9-8-22(29-23)17-24-10-13-27-14-11-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,21H,2-3,10-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: SJMUWBVKPUZDCH-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 179.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	2.05
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-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 171672175) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine is COc1ccc(CN(Cc2ccc(CN3CCOCC3)o2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine?

The InChIKey is SJMUWBVKPUZDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.C6H8O7/c1-26-20-6-4-19(5-7-20)15-25(16-21-3-2-12-28-21)18-23-9-8-22(29-23)17-24-10-13-27-14-11-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,21H,2-3,10-18H2,1H3;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;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine?

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 592.64 g/mol, XLogP of 2.05, 14 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-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 171672175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).