2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C46H50N12O7 — CID 158377884

About 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 158377884) has the molecular formula C46H50N12O7 and a molecular weight of 882.98 g/mol. Its IUPAC name is 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 158377884
• Molecular Formula: C46H50N12O7
• Molecular Weight: 882.98 g/mol
• Exact Mass: 882.39
• IUPAC Name: 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.N#Cc1ccccc1C(=O)O.[C-]#[N+]c1ccccc1C(=O)N1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
• InChI: InChI=1S/C23H24N6O3.C15H21N5O2.C8H5NO2/c1-14-12-28(23(31)16-5-3-4-6-18(16)24-2)13-17(14)20-26-22(30)19-11-25-21(29(19)27-20)15-7-9-32-10-8-15;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-5-6-3-1-2-4-7(6)8(10)11/h3-6,11,14-15,17H,7-10,12-13H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H,(H,10,11)
• InChIKey: GVKQIHCGEFUECK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 242.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.98
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 158377884) is 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.N#Cc1ccccc1C(=O)O.[C-]#[N+]c1ccccc1C(=O)N1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1.

What is the InChIKey of 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is GVKQIHCGEFUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3.C15H21N5O2.C8H5NO2/c1-14-12-28(23(31)16-5-3-4-6-18(16)24-2)13-17(14)20-26-22(30)19-11-25-21(29(19)27-20)15-7-9-32-10-8-15;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;9-5-6-3-1-2-4-7(6)8(10)11/h3-6,11,14-15,17H,7-10,12-13H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);1-4H,(H,10,11).

What are the key properties of 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 882.98 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanobenzoic acid;2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 158377884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).