2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C49H56BrN13O4 — CID 158157877

About 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 158157877) has the molecular formula C49H56BrN13O4 and a molecular weight of 970.98 g/mol. Its IUPAC name is 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 158157877
• Molecular Formula: C49H56BrN13O4
• Molecular Weight: 970.98 g/mol
• Exact Mass: 969.38
• IUPAC Name: 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: BrCc1ccc2ccccc2n1.CC1CN(Cc2ncc3ccccc3n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
• InChI: InChI=1S/C24H27N7O2.C15H21N5O2.C10H8BrN/c1-15-12-30(14-21-25-10-17-4-2-3-5-19(17)27-21)13-18(15)22-28-24(32)20-11-26-23(31(20)29-22)16-6-8-33-9-7-16;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;11-7-9-6-5-8-3-1-2-4-10(8)12-9/h2-5,10-11,15-16,18H,6-9,12-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H,7H2
• InChIKey: FVXIRZADOOOZFZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 198.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.98
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 158157877) is 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is BrCc1ccc2ccccc2n1.CC1CN(Cc2ncc3ccccc3n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.

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

The InChIKey is FVXIRZADOOOZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.C15H21N5O2.C10H8BrN/c1-15-12-30(14-21-25-10-17-4-2-3-5-19(17)27-21)13-18(15)22-28-24(32)20-11-26-23(31(20)29-22)16-6-8-33-9-7-16;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;11-7-9-6-5-8-3-1-2-4-10(8)12-9/h2-5,10-11,15-16,18H,6-9,12-14H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-6H,7H2.

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

2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 970.98 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(bromomethyl)quinoline;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinazolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 158157877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).