3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one

C25H30N6O3 — CID 54126675

IUPAC3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one
SMILESO=c1ccc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(CO)o3)CC2)n[nH]1
InChIInChI=1S/C25H30N6O3/c32-17-20-6-5-19(34-20)16-31-22-4-2-1-3-21(22)27-24(31)15-18-9-12-30(13-10-18)14-11-26-23-7-8-25(33)29-28-23/h1-8,18,32H,9-17H2,(H,26,28)(H,29,33)
InChIKeyNRLJHIHZXSOCEO-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.62
Rot. Bonds9

About 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one

3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one (PubChem CID 54126675) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one
PubChem CID54126675
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one
SMILESO=c1ccc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(CO)o3)CC2)n[nH]1
InChIInChI=1S/C25H30N6O3/c32-17-20-6-5-19(34-20)16-31-22-4-2-1-3-21(22)27-24(31)15-18-9-12-30(13-10-18)14-11-26-23-7-8-25(33)29-28-23/h1-8,18,32H,9-17H2,(H,26,28)(H,29,33)
InChIKeyNRLJHIHZXSOCEO-UHFFFAOYSA-N
XLogP2.62
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[[2-[[1-[2-(pyridazin-3-ylamino)ethyl]piperidin-4-yl]methyl]benzimidazol-1-yl]methyl]furan-2-yl]methanol
CID 19734419
[5-[[2-[[1-(2-aminoethyl)piperidin-4-yl]methyl]imidazo[4,5-b]pyridin-3-yl]methyl]furan-2-yl]methanol
CID 22343500
3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56708911
N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-1-methylimidazol-2-amine
CID 14013278
N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-oxo-2-thiophen-2-ylacetamide;oxalic acid
CID 14013266
1-[(5-methylfuran-2-yl)methyl]-N-[1-[2-(pyrimidin-2-ylamino)ethyl]azepan-4-yl]benzimidazol-2-amine;oxalate
CID 19875923
1-[(4-fluorophenyl)methyl]-2-[(1-prop-2-enylpiperidin-4-yl)methyl]benzimidazole;oxalic acid
CID 162331537
pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid
CID 173361723
ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate
CID 14013012
bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
CID 67895703
2-[[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 14518026
[1-[(1-benzylpiperidin-4-yl)methyl]benzimidazol-2-yl]methanol
CID 71649897

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one (CID 54126675) is 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one is O=c1ccc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(CO)o3)CC2)n[nH]1.
What is the InChIKey of 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one?
The InChIKey is NRLJHIHZXSOCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c32-17-20-6-5-19(34-20)16-31-22-4-2-1-3-21(22)27-24(31)15-18-9-12-30(13-10-18)14-11-26-23-7-8-25(33)29-28-23/h1-8,18,32H,9-17H2,(H,26,28)(H,29,33).
What are the key properties of 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one?
3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one has a molecular weight of 462.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 54126675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).