2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine

C30H32N4O7 — CID 171670187

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine

2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine (PubChem CID 171670187) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine
• PubChem CID: 171670187
• Molecular Formula: C30H32N4O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine
• SMILES: Cc1ccc(CN(Cc2ccncc2)Cc2cccn2-c2ccccn2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H24N4.C6H8O7/c1-20-7-9-21(10-8-20)17-27(18-22-11-14-25-15-12-22)19-23-5-4-16-28(23)24-6-2-3-13-26-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-16H,17-19H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GCCWLUZUEKAFOP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 166.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.53
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-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine (CID 171670187) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine is Cc1ccc(CN(Cc2ccncc2)Cc2cccn2-c2ccccn2)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-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine?

The InChIKey is GCCWLUZUEKAFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4.C6H8O7/c1-20-7-9-21(10-8-20)17-27(18-22-11-14-25-15-12-22)19-23-5-4-16-28(23)24-6-2-3-13-26-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-16H,17-19H2,1H3;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-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine?

2-hydroxypropane-1,2,3-tricarboxylic acid;1-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine has a molecular weight of 560.61 g/mol, XLogP of 3.53, 12 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-methylphenyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]methanamine is sourced from PubChem (CID 171670187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).