3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

C31H38Cl2N4O2 — CID 20664506

About 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 20664506) has the molecular formula C31H38Cl2N4O2 and a molecular weight of 569.58 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 20664506
• Molecular Formula: C31H38Cl2N4O2
• Molecular Weight: 569.58 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3cnc4c(Cl)cc(Cl)cn34)CC2)c1
• InChI: InChI=1S/C31H38Cl2N4O2/c1-20-4-2-7-23(12-20)26-19-36(28(31(38)39)13-21-5-3-6-21)17-24(26)16-35-10-8-22(9-11-35)29-15-34-30-27(33)14-25(32)18-37(29)30/h2,4,7,12,14-15,18,21-22,24,26,28H,3,5-6,8-11,13,16-17,19H2,1H3,(H,38,39)
• InChIKey: YENNVUIDVKGDDY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 20664506) is 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc(C2CN(C(CC3CCC3)C(=O)O)CC2CN2CCC(c3cnc4c(Cl)cc(Cl)cn34)CC2)c1.

What is the InChIKey of 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is YENNVUIDVKGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O2/c1-20-4-2-7-23(12-20)26-19-36(28(31(38)39)13-21-5-3-6-21)17-24(26)16-35-10-8-22(9-11-35)29-15-34-30-27(33)14-25(32)18-37(29)30/h2,4,7,12,14-15,18,21-22,24,26,28H,3,5-6,8-11,13,16-17,19H2,1H3,(H,38,39).

What are the key properties of 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 569.58 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[3-[[4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 20664506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).