N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide

C25H20N6O3 — CID 76955703

IUPACN-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide
SMILESO=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
InChIInChI=1S/C25H20N6O3/c32-15-17-6-7-21-22(12-17)28-25(27-21)29-24(34)18-4-1-3-16(11-18)14-31-23(33)9-8-20(30-31)19-5-2-10-26-13-19/h1-13,32H,14-15H2,(H2,27,28,29,34)
InChIKeySJQNLSWHMMJEKW-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.97
Rot. Bonds6

About N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide

N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide (PubChem CID 76955703) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide
PubChem CID76955703
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC NameN-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide
SMILESO=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1
InChIInChI=1S/C25H20N6O3/c32-15-17-6-7-21-22(12-17)28-25(27-21)29-24(34)18-4-1-3-16(11-18)14-31-23(33)9-8-20(30-31)19-5-2-10-26-13-19/h1-13,32H,14-15H2,(H2,27,28,29,34)
InChIKeySJQNLSWHMMJEKW-UHFFFAOYSA-N
XLogP2.97
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide?
The IUPAC name of N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide (CID 76955703) is N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide is O=C(Nc1nc2ccc(CO)cc2[nH]1)c1cccc(Cn2nc(-c3cccnc3)ccc2=O)c1.
What is the InChIKey of N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide?
The InChIKey is SJQNLSWHMMJEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c32-15-17-6-7-21-22(12-17)28-25(27-21)29-24(34)18-4-1-3-16(11-18)14-31-23(33)9-8-20(30-31)19-5-2-10-26-13-19/h1-13,32H,14-15H2,(H2,27,28,29,34).
What are the key properties of N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide?
N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide has a molecular weight of 452.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]-3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzamide is sourced from PubChem (CID 76955703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).