2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one

C30H38N2O10 — CID 171670363

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 171670363) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one
• PubChem CID: 171670363
• Molecular Formula: C30H38N2O10
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.25
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one
• SMILES: COc1ccc(CN(Cc2ccc(N3CCCC3=O)cc2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H30N2O3.C6H8O7/c1-28-22-12-8-20(9-13-22)17-25(18-23-4-3-15-29-23)16-19-6-10-21(11-7-19)26-14-2-5-24(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,23H,2-5,14-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GFBMSKKWXBDRTL-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 174.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one (CID 171670363) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one is COc1ccc(CN(Cc2ccc(N3CCCC3=O)cc2)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;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one?

The InChIKey is GFBMSKKWXBDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.C6H8O7/c1-28-22-12-8-20(9-13-22)17-25(18-23-4-3-15-29-23)16-19-6-10-21(11-7-19)26-14-2-5-24(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,23H,2-5,14-18H2,1H3;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;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one?

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 586.64 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 171670363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).