(E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid

C31H35ClN4O5 — CID 167117136

About (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid

(E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid (PubChem CID 167117136) has the molecular formula C31H35ClN4O5 and a molecular weight of 579.10 g/mol. Its IUPAC name is (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
• PubChem CID: 167117136
• Molecular Formula: C31H35ClN4O5
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.23
• IUPAC Name: (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
• SMILES: C/C(=C\c1c(C)nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)n1C[C@@H]1CCO1)C(=O)O
• InChI: InChI=1S/C31H35ClN4O5/c1-19(30(37)38)15-25-20(2)34-28(36(25)17-23-11-14-39-23)18-35-12-9-21(10-13-35)24-5-4-6-26-29(24)41-31(3,40-26)27-8-7-22(32)16-33-27/h4-8,15-16,21,23H,9-14,17-18H2,1-3H3,(H,37,38)/b19-15+/t23-,31-/m0/s1
• InChIKey: LJGKXGOMJHBVPM-LMUZNGLWSA-N
• XLogP: 5.54
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid (CID 167117136) is (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid is C/C(=C\c1c(C)nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)CC2)n1C[C@@H]1CCO1)C(=O)O.

What is the InChIKey of (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?

The InChIKey is LJGKXGOMJHBVPM-LMUZNGLWSA-N. The full InChI is InChI=1S/C31H35ClN4O5/c1-19(30(37)38)15-25-20(2)34-28(36(25)17-23-11-14-39-23)18-35-12-9-21(10-13-35)24-5-4-6-26-29(24)41-31(3,40-26)27-8-7-22(32)16-33-27/h4-8,15-16,21,23H,9-14,17-18H2,1-3H3,(H,37,38)/b19-15+/t23-,31-/m0/s1.

What are the key properties of (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?

(E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid has a molecular weight of 579.10 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 167117136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).