4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C46H50N12O7 — CID 160866743

About 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 160866743) has the molecular formula C46H50N12O7 and a molecular weight of 882.98 g/mol. Its IUPAC name is 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 160866743
• Molecular Formula: C46H50N12O7
• Molecular Weight: 882.98 g/mol
• Exact Mass: 882.39
• IUPAC Name: 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(C(=O)c2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.[C-]#[N+]c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H24N6O3.C15H21N5O2.C8H5NO2/c1-14-12-28(23(31)17-4-2-15(10-24)3-5-17)13-18(14)20-26-22(30)19-11-25-21(29(19)27-20)16-6-8-32-9-7-16;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;1-9-7-4-2-6(3-5-7)8(10)11/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);2-5H,(H,10,11)
• InChIKey: SLFFSDUBMXWDKI-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 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 160866743) is 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;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 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(C(=O)c2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.[C-]#[N+]c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is SLFFSDUBMXWDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3.C15H21N5O2.C8H5NO2/c1-14-12-28(23(31)17-4-2-15(10-24)3-5-17)13-18(14)20-26-22(30)19-11-25-21(29(19)27-20)16-6-8-32-9-7-16;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;1-9-7-4-2-6(3-5-7)8(10)11/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);2-5H,(H,10,11).

What are the key properties of 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;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 4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;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 160866743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).