(Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol

C34H41FN4O6 — CID 166074588

About (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol

(Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol (PubChem CID 166074588) has the molecular formula C34H41FN4O6 and a molecular weight of 620.72 g/mol. Its IUPAC name is (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol.

Molecular Properties

• Compound Name: (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol
• PubChem CID: 166074588
• Molecular Formula: C34H41FN4O6
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.30
• IUPAC Name: (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol
• SMILES: CO.Cc1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc(C(=O)/C=C(\N)C=O)c(C)n5CC5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/C33H37FN4O5.CH4O/c1-20-7-8-26(27(34)15-20)33(3)42-29-6-4-5-25(32(29)43-33)22-9-12-37(13-10-22)18-30-36-31(28(40)16-23(35)19-39)21(2)38(30)17-24-11-14-41-24;1-2/h4-8,15-16,19,22,24H,9-14,17-18,35H2,1-3H3;2H,1H3/b23-16-
• InChIKey: LWKQKQLVCPTLAC-YGCQTIHHSA-N
• XLogP: 4.28
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol?

The IUPAC name of (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol (CID 166074588) is (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol.

What is the SMILES notation for (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol?

The canonical SMILES for (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol is CO.Cc1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc(C(=O)/C=C(\N)C=O)c(C)n5CC5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol?

The InChIKey is LWKQKQLVCPTLAC-YGCQTIHHSA-N. The full InChI is InChI=1S/C33H37FN4O5.CH4O/c1-20-7-8-26(27(34)15-20)33(3)42-29-6-4-5-25(32(29)43-33)22-9-12-37(13-10-22)18-30-36-31(28(40)16-23(35)19-39)21(2)38(30)17-24-11-14-41-24;1-2/h4-8,15-16,19,22,24H,9-14,17-18,35H2,1-3H3;2H,1H3/b23-16-;.

What are the key properties of (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol?

(Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol has a molecular weight of 620.72 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-4-[2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)imidazol-4-yl]-4-oxobut-2-enal;methanol is sourced from PubChem (CID 166074588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).