2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione

C21H19N5O3 — CID 1435083

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione (PubChem CID 1435083) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
• PubChem CID: 1435083
• Molecular Formula: C21H19N5O3
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.15
• IUPAC Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
• SMILES: Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)N3CCCc4ccccc43)nc12
• InChI: InChI=1S/C21H19N5O3/c1-23-16-10-4-5-11-17(16)26-20(29)19(28)25(22-21(23)26)13-18(27)24-12-6-8-14-7-2-3-9-15(14)24/h2-5,7,9-11H,6,8,12-13H2,1H3
• InChIKey: NTBHQUPNUOZHMS-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 81.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?

The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione (CID 1435083) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione is Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)N3CCCc4ccccc43)nc12.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?

The InChIKey is NTBHQUPNUOZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-23-16-10-4-5-11-17(16)26-20(29)19(28)25(22-21(23)26)13-18(27)24-12-6-8-14-7-2-3-9-15(14)24/h2-5,7,9-11H,6,8,12-13H2,1H3.

What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione has a molecular weight of 389.42 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione is sourced from PubChem (CID 1435083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).