2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H27N5O2 — CID 78147117

IUPAC2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1C1NC(=O)c2cnc(C3=CCOCC3)n2N1
InChIInChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-18(15)20-24-22(28)19-11-23-21(27(19)25-20)17-7-9-29-10-8-17/h2-7,11,15,18,20,25H,8-10,12-14H2,1H3,(H,24,28)
InChIKeyKGJKNFWFPYXUEH-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.07
Rot. Bonds4

About 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147117) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147117
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1C1NC(=O)c2cnc(C3=CCOCC3)n2N1
InChIInChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-18(15)20-24-22(28)19-11-23-21(27(19)25-20)17-7-9-29-10-8-17/h2-7,11,15,18,20,25H,8-10,12-14H2,1H3,(H,24,28)
InChIKeyKGJKNFWFPYXUEH-UHFFFAOYSA-N
XLogP2.07
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147117) is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2)CC1C1NC(=O)c2cnc(C3=CCOCC3)n2N1.
What is the InChIKey of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is KGJKNFWFPYXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-18(15)20-24-22(28)19-11-23-21(27(19)25-20)17-7-9-29-10-8-17/h2-7,11,15,18,20,25H,8-10,12-14H2,1H3,(H,24,28).
What are the key properties of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).