1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone

C29H29BrN4O3 — CID 142871006

About 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone

1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 142871006) has the molecular formula C29H29BrN4O3 and a molecular weight of 561.48 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 142871006
• Molecular Formula: C29H29BrN4O3
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.14
• IUPAC Name: 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone
• SMILES: C=C(/C=C(/NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)n1ncc(Br)c1C)c1ccccc1O
• InChI: InChI=1S/C29H29BrN4O3/c1-19(23-8-4-5-9-25(23)35)15-28(34-20(2)24(30)18-32-34)31-17-21-11-13-33(14-12-21)29(36)27-16-22-7-3-6-10-26(22)37-27/h3-10,15-16,18,21,31,35H,1,11-14,17H2,2H3/b28-15-
• InChIKey: CAAKHOWDBWLHTN-MBTHVWNTSA-N
• XLogP: 6.06
• TPSA: 83.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone (CID 142871006) is 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone is C=C(/C=C(/NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)n1ncc(Br)c1C)c1ccccc1O.

What is the InChIKey of 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone?

The InChIKey is CAAKHOWDBWLHTN-MBTHVWNTSA-N. The full InChI is InChI=1S/C29H29BrN4O3/c1-19(23-8-4-5-9-25(23)35)15-28(34-20(2)24(30)18-32-34)31-17-21-11-13-33(14-12-21)29(36)27-16-22-7-3-6-10-26(22)37-27/h3-10,15-16,18,21,31,35H,1,11-14,17H2,2H3/b28-15-.

What are the key properties of 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone?

1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 561.48 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-yl-[4-[[[(1Z)-1-(4-bromo-5-methylpyrazol-1-yl)-3-(2-hydroxyphenyl)buta-1,3-dienyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 142871006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).