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

C32H46N4O4 — CID 155083954

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

3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 155083954) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 155083954
• Molecular Formula: C32H46N4O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.35
• IUPAC Name: 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: CCN(c1cc2oc(C3CCN(C)CC3)cc2c(COCNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C32H46N4O4/c1-6-36(25-9-13-38-14-10-25)29-17-31-26(16-30(40-31)24-7-11-35(5)12-8-24)28(23(29)4)19-39-20-33-18-27-21(2)15-22(3)34-32(27)37/h15-17,24-25,33H,6-14,18-20H2,1-5H3,(H,34,37)
• InChIKey: KNSIJLFMRHMTGT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 82.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 155083954) is 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

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

The canonical SMILES for 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc2oc(C3CCN(C)CC3)cc2c(COCNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

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

The InChIKey is KNSIJLFMRHMTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-6-36(25-9-13-38-14-10-25)29-17-31-26(16-30(40-31)24-7-11-35(5)12-8-24)28(23(29)4)19-39-20-33-18-27-21(2)15-22(3)34-32(27)37/h15-17,24-25,33H,6-14,18-20H2,1-5H3,(H,34,37).

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

3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 550.74 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 155083954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).