1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H34N2O10 — CID 171670256

About 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670256) has the molecular formula C31H34N2O10 and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670256
• Molecular Formula: C31H34N2O10
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.22
• IUPAC Name: 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1cccc(CN(CC2=Cc3ccccc3OC2)Cc2ccccn2)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H26N2O3.C6H8O7/c1-28-24-12-7-9-21(25(24)29-2)16-27(17-22-10-5-6-13-26-22)15-19-14-20-8-3-4-11-23(20)30-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-14H,15-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: JBVCORAWDXCYAU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 175.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670256) is 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1cccc(CN(CC2=Cc3ccccc3OC2)Cc2ccccn2)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is JBVCORAWDXCYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3.C6H8O7/c1-28-24-12-7-9-21(25(24)29-2)16-27(17-22-10-5-6-13-26-22)15-19-14-20-8-3-4-11-23(20)30-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-14H,15-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 594.62 g/mol, XLogP of 3.33, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).