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

C21H22N4O5 — CID 172657758

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

2-[1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 172657758) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
• PubChem CID: 172657758
• Molecular Formula: C21H22N4O5
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.16
• IUPAC Name: 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
• SMILES: Cc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1
• InChI: InChI=1S/C21H22N4O5/c1-13-5-6-24(8-14-3-4-15-16(7-14)30-12-29-15)18(26)17(13)19(27)25-10-21(11-25)9-22-20(28)23(21)2/h3-7H,8-12H2,1-2H3,(H,22,28)
• InChIKey: NWUAVPDZCCCUKA-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 93.11 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	410.43
LogP ≤ 5	0.78
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-ylmethyl)-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-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one (CID 172657758) is 2-[1-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one is Cc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1.

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

The InChIKey is NWUAVPDZCCCUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13-5-6-24(8-14-3-4-15-16(7-14)30-12-29-15)18(26)17(13)19(27)25-10-21(11-25)9-22-20(28)23(21)2/h3-7H,8-12H2,1-2H3,(H,22,28).

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

2-[1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 410.43 g/mol, XLogP of 0.78, 3 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-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 172657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).