2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C26H34N6O2 — CID 136621750

IUPAC2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cccc(N3CCCC3)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C26H34N6O2/c1-18-15-30(16-19-5-4-6-21(13-19)31-9-2-3-10-31)17-22(18)24-28-26(33)23-14-27-25(32(23)29-24)20-7-11-34-12-8-20/h4-6,13-14,18,20,22H,2-3,7-12,15-17H2,1H3,(H,28,29,33)
InChIKeyAASPQEJZDDECKD-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.15
Rot. Bonds5

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

2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621750) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621750
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2cccc(N3CCCC3)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C26H34N6O2/c1-18-15-30(16-19-5-4-6-21(13-19)31-9-2-3-10-31)17-22(18)24-28-26(33)23-14-27-25(32(23)29-24)20-7-11-34-12-8-20/h4-6,13-14,18,20,22H,2-3,7-12,15-17H2,1H3,(H,28,29,33)
InChIKeyAASPQEJZDDECKD-UHFFFAOYSA-N
XLogP3.15
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-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-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621750) is 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-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-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-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-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2cccc(N3CCCC3)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is AASPQEJZDDECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-18-15-30(16-19-5-4-6-21(13-19)31-9-2-3-10-31)17-22(18)24-28-26(33)23-14-27-25(32(23)29-24)20-7-11-34-12-8-20/h4-6,13-14,18,20,22H,2-3,7-12,15-17H2,1H3,(H,28,29,33).
What are the key properties of 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 462.60 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(3-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).