ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C39H49N3O6 — CID 139576026

About ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139576026) has the molecular formula C39H49N3O6 and a molecular weight of 655.84 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139576026
• Molecular Formula: C39H49N3O6
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.36
• IUPAC Name: ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CN(C)C3CCN(C)CC3)cc2c1
• InChI: InChI=1S/C39H49N3O6/c1-7-45-36(43)23-30-12-8-9-14-35(30)46-26-28-20-31-22-33(25-42(6)32-15-17-41(5)18-16-32)47-37(31)34(21-28)29-13-10-11-27(19-29)24-40-38(44)48-39(2,3)4/h8-14,19-22,32H,7,15-18,23-26H2,1-6H3,(H,40,44)
• InChIKey: VORYLZUJAXNVBX-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139576026) is ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CN(C)C3CCN(C)CC3)cc2c1.

What is the InChIKey of ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is VORYLZUJAXNVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O6/c1-7-45-36(43)23-30-12-8-9-14-35(30)46-26-28-20-31-22-33(25-42(6)32-15-17-41(5)18-16-32)47-37(31)34(21-28)29-13-10-11-27(19-29)24-40-38(44)48-39(2,3)4/h8-14,19-22,32H,7,15-18,23-26H2,1-6H3,(H,40,44).

What are the key properties of ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 655.84 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139576026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).