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

C23H29N3O6 — CID 172910048

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

3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 172910048) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• PubChem CID: 172910048
• Molecular Formula: C23H29N3O6
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.21
• IUPAC Name: 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
• SMILES: CN(C)CC1CC2(CCN(C(=O)c3cc4ccccc4n(C)c3=O)CC2)C(=O)O1.O=CO
• InChI: InChI=1S/C22H27N3O4.CH2O2/c1-23(2)14-16-13-22(21(28)29-16)8-10-25(11-9-22)20(27)17-12-15-6-4-5-7-18(15)24(3)19(17)26;2-1-3/h4-7,12,16H,8-11,13-14H2,1-3H3;1H,(H,2,3)
• InChIKey: GKAGVRXWGADMTM-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (CID 172910048) is 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

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

The canonical SMILES for 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CN(C)CC1CC2(CCN(C(=O)c3cc4ccccc4n(C)c3=O)CC2)C(=O)O1.O=CO.

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

The InChIKey is GKAGVRXWGADMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.CH2O2/c1-23(2)14-16-13-22(21(28)29-16)8-10-25(11-9-22)20(27)17-12-15-6-4-5-7-18(15)24(3)19(17)26;2-1-3/h4-7,12,16H,8-11,13-14H2,1-3H3;1H,(H,2,3).

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

3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 443.50 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 172910048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).