2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C44H56N12O5 — CID 158528448

About 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-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-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 158528448) has the molecular formula C44H56N12O5 and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 158528448
• Molecular Formula: C44H56N12O5
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.45
• IUPAC Name: 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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.Cc1ccc(C=O)cn1.Cc1ccc(CN2CC(C)C(c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)C2)cn1
• InChI: InChI=1S/C22H28N6O2.C15H21N5O2.C7H7NO/c1-14-11-27(12-16-4-3-15(2)23-9-16)13-18(14)20-25-22(29)19-10-24-21(28(19)26-20)17-5-7-30-8-6-17;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;1-6-2-3-7(5-9)4-8-6/h3-4,9-10,14,17-18H,5-8,11-13H2,1-2H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);2-5H,1H3
• InChIKey: HNBLGDLMROMUBG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 202.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	4.09
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-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 158528448) is 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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.Cc1ccc(C=O)cn1.Cc1ccc(CN2CC(C)C(c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)C2)cn1.

What is the InChIKey of 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is HNBLGDLMROMUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.C15H21N5O2.C7H7NO/c1-14-11-27(12-16-4-3-15(2)23-9-16)13-18(14)20-25-22(29)19-10-24-21(28(19)26-20)17-5-7-30-8-6-17;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;1-6-2-3-7(5-9)4-8-6/h3-4,9-10,14,17-18H,5-8,11-13H2,1-2H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);2-5H,1H3.

What are the key properties of 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-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-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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 833.01 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;6-methylpyridine-3-carbaldehyde;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 158528448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).