N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H34N4O7 — CID 171670388

About N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670388) has the molecular formula C30H34N4O7 and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670388
• Molecular Formula: C30H34N4O7
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cc1ccccc1-n1nc(C)c(CN(C)Cc2cccc3ncccc23)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H26N4.C6H8O7/c1-17-9-5-6-13-24(17)28-19(3)22(18(2)26-28)16-27(4)15-20-10-7-12-23-21(20)11-8-14-25-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-14H,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: IEKHQDBGLPOVQR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 166.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670388) is N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccccc1-n1nc(C)c(CN(C)Cc2cccc3ncccc23)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is IEKHQDBGLPOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4.C6H8O7/c1-17-9-5-6-13-24(17)28-19(3)22(18(2)26-28)16-27(4)15-20-10-7-12-23-21(20)11-8-14-25-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-14H,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 562.62 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).