2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C24H34N6O2 — CID 78147437

About 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147437) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 78147437
• Molecular Formula: C24H34N6O2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.27
• IUPAC Name: 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(Cc2ccc(N(C)C)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
• InChI: InChI=1S/C24H34N6O2/c1-16-13-29(14-17-4-6-19(7-5-17)28(2)3)15-20(16)22-26-24(31)21-12-25-23(30(21)27-22)18-8-10-32-11-9-18/h4-7,12,16,18,20,22,27H,8-11,13-15H2,1-3H3,(H,26,31)
• InChIKey: UJJYJXYVATXWQS-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147437) is 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(N(C)C)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.

What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is UJJYJXYVATXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-16-13-29(14-17-4-6-19(7-5-17)28(2)3)15-20(16)22-26-24(31)21-12-25-23(30(21)27-22)18-8-10-32-11-9-18/h4-7,12,16,18,20,22,27H,8-11,13-15H2,1-3H3,(H,26,31).

What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 438.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).