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

C26H38N6O2 — CID 78147350

IUPAC2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCN(CC)c1ccc(CN2CC(C)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1
InChIInChI=1S/C26H38N6O2/c1-4-31(5-2)21-8-6-19(7-9-21)16-30-15-18(3)22(17-30)24-28-26(33)23-14-27-25(32(23)29-24)20-10-12-34-13-11-20/h6-9,14,18,20,22,24,29H,4-5,10-13,15-17H2,1-3H3,(H,28,33)
InChIKeyLIKYUAZNJJLLSK-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.00
Rot. Bonds7

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

2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147350) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147350
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCN(CC)c1ccc(CN2CC(C)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1
InChIInChI=1S/C26H38N6O2/c1-4-31(5-2)21-8-6-19(7-9-21)16-30-15-18(3)22(17-30)24-28-26(33)23-14-27-25(32(23)29-24)20-10-12-34-13-11-20/h6-9,14,18,20,22,24,29H,4-5,10-13,15-17H2,1-3H3,(H,28,33)
InChIKeyLIKYUAZNJJLLSK-UHFFFAOYSA-N
XLogP3.00
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147350) is 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CCN(CC)c1ccc(CN2CC(C)C(C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)cc1.
What is the InChIKey of 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is LIKYUAZNJJLLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-4-31(5-2)21-8-6-19(7-9-21)16-30-15-18(3)22(17-30)24-28-26(33)23-14-27-25(32(23)29-24)20-10-12-34-13-11-20/h6-9,14,18,20,22,24,29H,4-5,10-13,15-17H2,1-3H3,(H,28,33).
What are the key properties of 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 466.63 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).