3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C32H46N4O5 — CID 155083942

About 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one

3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 155083942) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• PubChem CID: 155083942
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• SMILES: CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(O)NCc1c(OC)cc(C)[nH]c1=O
• InChI: InChI=1S/C32H46N4O5/c1-6-23-26(36(7-2)22-10-14-40-15-11-22)18-29-24(17-27(41-29)21-8-12-35(4)13-9-21)30(23)32(38)33-19-25-28(39-5)16-20(3)34-31(25)37/h16-18,21-22,32-33,38H,6-15,19H2,1-5H3,(H,34,37)
• InChIKey: UNFSCYAYHQXVNA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 103.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 155083942) is 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one is CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(O)NCc1c(OC)cc(C)[nH]c1=O.

What is the InChIKey of 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The InChIKey is UNFSCYAYHQXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-6-23-26(36(7-2)22-10-14-40-15-11-22)18-29-24(17-27(41-29)21-8-12-35(4)13-9-21)30(23)32(38)33-19-25-28(39-5)16-20(3)34-31(25)37/h16-18,21-22,32-33,38H,6-15,19H2,1-5H3,(H,34,37).

What are the key properties of 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 566.74 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]-hydroxymethyl]amino]methyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 155083942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).