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

C46H52N12O5 — CID 159309238

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

4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 159309238) has the molecular formula C46H52N12O5 and a molecular weight of 853.00 g/mol. Its IUPAC name is 4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]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-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 159309238
• Molecular Formula: C46H52N12O5
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.42
• IUPAC Name: 4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CC1CN(Cc2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.[C-]#[N+]c1ccc(C=O)cc1
• InChI: InChI=1S/C23H26N6O2.C15H21N5O2.C8H5NO/c1-15-12-28(13-17-4-2-16(10-24)3-5-17)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)18-6-8-31-9-7-18;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;1-9-8-4-2-7(6-10)3-5-8/h2-5,11,15,18-19H,6-9,12-14H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);2-6H
• InChIKey: LCHZXIAFXCUIBD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 205.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]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-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 159309238) is 4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]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-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]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-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.[C-]#[N+]c1ccc(C=O)cc1.

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

The InChIKey is LCHZXIAFXCUIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.C15H21N5O2.C8H5NO/c1-15-12-28(13-17-4-2-16(10-24)3-5-17)14-19(15)21-26-23(30)20-11-25-22(29(20)27-21)18-6-8-31-9-7-18;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;1-9-8-4-2-7(6-10)3-5-8/h2-5,11,15,18-19H,6-9,12-14H2,1H3,(H,26,27,30);8-11,16H,2-7H2,1H3,(H,18,19,21);2-6H.

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

4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]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 853.00 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyanobenzaldehyde;4-[[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]methyl]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 159309238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).