3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

C36H48N4O3 — CID 20664496

About 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 20664496) has the molecular formula C36H48N4O3 and a molecular weight of 584.81 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20664496
• Molecular Formula: C36H48N4O3
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.37
• IUPAC Name: 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: CCOc1ccc(Cn2cc(C3CCN(CC4CN(C(CC5CCC5)C(=O)O)CC4c4cccc(C)c4)CC3)cn2)cc1
• InChI: InChI=1S/C36H48N4O3/c1-3-43-33-12-10-28(11-13-33)21-40-24-31(20-37-40)29-14-16-38(17-15-29)22-32-23-39(35(36(41)42)19-27-7-5-8-27)25-34(32)30-9-4-6-26(2)18-30/h4,6,9-13,18,20,24,27,29,32,34-35H,3,5,7-8,14-17,19,21-23,25H2,1-2H3,(H,41,42)
• InChIKey: AKGBRQLIHATYFK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 20664496) is 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

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

The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is CCOc1ccc(Cn2cc(C3CCN(CC4CN(C(CC5CCC5)C(=O)O)CC4c4cccc(C)c4)CC3)cn2)cc1.

What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is AKGBRQLIHATYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O3/c1-3-43-33-12-10-28(11-13-33)21-40-24-31(20-37-40)29-14-16-38(17-15-29)22-32-23-39(35(36(41)42)19-27-7-5-8-27)25-34(32)30-9-4-6-26(2)18-30/h4,6,9-13,18,20,24,27,29,32,34-35H,3,5,7-8,14-17,19,21-23,25H2,1-2H3,(H,41,42).

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

3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 584.81 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-[[4-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20664496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).