3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C30H39N5O2 — CID 20664519

About 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 20664519) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20664519
• Molecular Formula: C30H39N5O2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.31
• IUPAC Name: 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3nnc4ccccn34)CC2)c1
• InChI: InChI=1S/C30H39N5O2/c1-21-6-4-9-24(16-21)26-20-34(27(30(36)37)17-22-7-5-8-22)19-25(26)18-33-14-11-23(12-15-33)29-32-31-28-10-2-3-13-35(28)29/h2-4,6,9-10,13,16,22-23,25-27H,5,7-8,11-12,14-15,17-20H2,1H3,(H,36,37)
• InChIKey: HSXAQVQGDDICGZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 20664519) is 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3nnc4ccccn34)CC2)c1.

What is the InChIKey of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is HSXAQVQGDDICGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-21-6-4-9-24(16-21)26-20-34(27(30(36)37)17-22-7-5-8-22)19-25(26)18-33-14-11-23(12-15-33)29-32-31-28-10-2-3-13-35(28)29/h2-4,6,9-10,13,16,22-23,25-27H,5,7-8,11-12,14-15,17-20H2,1H3,(H,36,37).

What are the key properties of 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 501.68 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20664519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).