2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one

C20H20N4O5 — CID 172656615

About 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one

2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 172656615) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
• PubChem CID: 172656615
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
• SMILES: Cc1ccn(-c2ccc3c(c2)OCO3)c(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1
• InChI: InChI=1S/C20H20N4O5/c1-12-5-6-24(13-3-4-14-15(7-13)29-11-28-14)18(26)16(12)17(25)23-9-20(10-23)8-21-19(27)22(20)2/h3-7H,8-11H2,1-2H3,(H,21,27)
• InChIKey: AJEARSGBCOGSOH-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one (CID 172656615) is 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one is Cc1ccn(-c2ccc3c(c2)OCO3)c(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1.

What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?

The InChIKey is AJEARSGBCOGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-12-5-6-24(13-3-4-14-15(7-13)29-11-28-14)18(26)16(12)17(25)23-9-20(10-23)8-21-19(27)22(20)2/h3-7H,8-11H2,1-2H3,(H,21,27).

What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?

2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 396.40 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 172656615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).