2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H24N6O3 — CID 137068396

IUPAC2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES[C-]#[N+]c1ccccc1C(=O)N1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C23H24N6O3/c1-14-12-28(23(31)16-5-3-4-6-18(16)24-2)13-17(14)20-26-22(30)19-11-25-21(29(19)27-20)15-7-9-32-10-8-15/h3-6,11,14-15,17H,7-10,12-13H2,1H3,(H,26,27,30)
InChIKeySBDSKZQCXVSYOD-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.74
Rot. Bonds3

About 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137068396) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137068396
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES[C-]#[N+]c1ccccc1C(=O)N1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C23H24N6O3/c1-14-12-28(23(31)16-5-3-4-6-18(16)24-2)13-17(14)20-26-22(30)19-11-25-21(29(19)27-20)15-7-9-32-10-8-15/h3-6,11,14-15,17H,7-10,12-13H2,1H3,(H,26,27,30)
InChIKeySBDSKZQCXVSYOD-UHFFFAOYSA-N
XLogP2.74
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136242443
US9434733, 2-[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147116
US9434733, 2-[1-[(2,4-difluorophenyl)methyl]-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147189
US9434733, 2-[1-[(2,6-difluorophenyl)methyl]-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147586
US9434733, 2-[1-[(3,4-difluorophenyl)methyl]-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147725
US9434733, 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147981
US9434733, 2-[(3R,4R)-1-[(2,4-difluorophenyl)methyl]-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 131635530
US9434733, 2-(1-benzyl-4-methyl-pyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147117
US9434733, 2-[4-methyl-1-(4-pyridylmethyl)pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147347
US9434733, 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147350
US9434733, 2-[1-[(4-dimethylaminophenyl)methyl]-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147437
US9434733, 2-[4-methyl-1-(p-tolylmethyl)pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147512

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137068396) is 2-[1-(2-isocyanobenzoyl)-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-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is [C-]#[N+]c1ccccc1C(=O)N1CC(C)C(c2nn3c(C4CCOCC4)ncc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is SBDSKZQCXVSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14-12-28(23(31)16-5-3-4-6-18(16)24-2)13-17(14)20-26-22(30)19-11-25-21(29(19)27-20)15-7-9-32-10-8-15/h3-6,11,14-15,17H,7-10,12-13H2,1H3,(H,26,27,30).
What are the key properties of 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 432.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-isocyanobenzoyl)-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137068396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).