methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

C32H30N4O6 — CID 67036057

About methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate

methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 67036057) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
• PubChem CID: 67036057
• Molecular Formula: C32H30N4O6
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.22
• IUPAC Name: methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
• SMILES: COC(=O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4oc5ccc(-c6ncco6)cc5c4C)cn3)CC2)c1
• InChI: InChI=1S/C32H30N4O6/c1-20-26-17-22(31-33-12-15-40-31)6-8-27(26)42-29(20)30(37)35-24-7-9-28(34-18-24)36-13-10-21(11-14-36)19-41-25-5-3-4-23(16-25)32(38)39-2/h3-9,12,15-18,21H,10-11,13-14,19H2,1-2H3,(H,35,37)
• InChIKey: BCAMHHIVONNTCN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?

The IUPAC name of methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate (CID 67036057) is methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate.

What is the SMILES notation for methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?

The canonical SMILES for methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is COC(=O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4oc5ccc(-c6ncco6)cc5c4C)cn3)CC2)c1.

What is the InChIKey of methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?

The InChIKey is BCAMHHIVONNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6/c1-20-26-17-22(31-33-12-15-40-31)6-8-27(26)42-29(20)30(37)35-24-7-9-28(34-18-24)36-13-10-21(11-14-36)19-41-25-5-3-4-23(16-25)32(38)39-2/h3-9,12,15-18,21H,10-11,13-14,19H2,1-2H3,(H,35,37).

What are the key properties of methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate?

methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 566.61 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[5-[[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 67036057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).