3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C22H28N2O6 — CID 172910356

About 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172910356) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• PubChem CID: 172910356
• Molecular Formula: C22H28N2O6
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.19
• IUPAC Name: 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• SMILES: Cc1cc2cccc(C(=O)N3CCC4(CC3)CC(CN(C)C)OC4=O)c2o1.O=CO
• InChI: InChI=1S/C21H26N2O4.CH2O2/c1-14-11-15-5-4-6-17(18(15)26-14)19(24)23-9-7-21(8-10-23)12-16(13-22(2)3)27-20(21)25;2-1-3/h4-6,11,16H,7-10,12-13H2,1-3H3;1H,(H,2,3)
• InChIKey: PLLWEELTNSRILR-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 100.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The IUPAC name of 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172910356) is 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

What is the SMILES notation for 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The canonical SMILES for 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is Cc1cc2cccc(C(=O)N3CCC4(CC3)CC(CN(C)C)OC4=O)c2o1.O=CO.

What is the InChIKey of 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

The InChIKey is PLLWEELTNSRILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.CH2O2/c1-14-11-15-5-4-6-17(18(15)26-14)19(24)23-9-7-21(8-10-23)12-16(13-22(2)3)27-20(21)25;2-1-3/h4-6,11,16H,7-10,12-13H2,1-3H3;1H,(H,2,3).

What are the key properties of 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?

3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 416.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172910356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).