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

C50H56N12O5 — CID 157452088

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

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde (PubChem CID 157452088) has the molecular formula C50H56N12O5 and a molecular weight of 905.08 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde
• PubChem CID: 157452088
• Molecular Formula: C50H56N12O5
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.45
• IUPAC Name: 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde
• SMILES: CC1CN(Cc2ccc3ccccc3n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2ccccc2n1
• InChI: InChI=1S/C25H28N6O2.C15H21N5O2.C10H7NO/c1-16-13-30(14-19-7-6-17-4-2-3-5-21(17)27-19)15-20(16)23-28-25(32)22-12-26-24(31(22)29-23)18-8-10-33-11-9-18;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;12-7-9-6-5-8-3-1-2-4-10(8)11-9/h2-7,12,16,18,20H,8-11,13-15H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-7H
• InChIKey: BSXNQKJCUMXUGG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 202.68 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	905.08
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde (CID 157452088) is 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde.

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

The canonical SMILES for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde is CC1CN(Cc2ccc3ccccc3n2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1ccc2ccccc2n1.

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

The InChIKey is BSXNQKJCUMXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C15H21N5O2.C10H7NO/c1-16-13-30(14-19-7-6-17-4-2-3-5-21(17)27-19)15-20(16)23-28-25(32)22-12-26-24(31(22)29-23)18-8-10-33-11-9-18;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;12-7-9-6-5-8-3-1-2-4-10(8)11-9/h2-7,12,16,18,20H,8-11,13-15H2,1H3,(H,28,29,32);8-11,16H,2-7H2,1H3,(H,18,19,21);1-7H.

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

2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde has a molecular weight of 905.08 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoline-2-carbaldehyde is sourced from PubChem (CID 157452088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).