5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C24H30N4O3 — CID 53094386

About 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53094386) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 53094386
• Molecular Formula: C24H30N4O3
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.23
• IUPAC Name: 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: Cc1ccccc1C(=O)Nc1cnc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1
• InChI: InChI=1S/C24H30N4O3/c1-17-7-2-3-9-20(17)23(29)26-19-13-21(24(30)31)22(25-14-19)28-12-6-8-18(16-28)15-27-10-4-5-11-27/h2-3,7,9,13-14,18H,4-6,8,10-12,15-16H2,1H3,(H,26,29)(H,30,31)
• InChIKey: IFOIWXZFHUOFKU-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 53094386) is 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is Cc1ccccc1C(=O)Nc1cnc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1.

What is the InChIKey of 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is IFOIWXZFHUOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-7-2-3-9-20(17)23(29)26-19-13-21(24(30)31)22(25-14-19)28-12-6-8-18(16-28)15-27-10-4-5-11-27/h2-3,7,9,13-14,18H,4-6,8,10-12,15-16H2,1H3,(H,26,29)(H,30,31).

What are the key properties of 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).