3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid

C27H23N5O3 — CID 118600049

IUPAC3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESNc1nc2ccccc2n1CCc1cccc(-c2ccc(=O)n(Cc3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C27H23N5O3/c28-27-29-23-9-1-2-10-24(23)31(27)14-13-18-5-3-7-20(15-18)22-11-12-25(33)32(30-22)17-19-6-4-8-21(16-19)26(34)35/h1-12,15-16H,13-14,17H2,(H2,28,29)(H,34,35)
InChIKeyUBYYWPKDNIXQLD-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.83
Rot. Bonds7

About 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid

3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid (PubChem CID 118600049) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
PubChem CID118600049
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESNc1nc2ccccc2n1CCc1cccc(-c2ccc(=O)n(Cc3cccc(C(=O)O)c3)n2)c1
InChIInChI=1S/C27H23N5O3/c28-27-29-23-9-1-2-10-24(23)31(27)14-13-18-5-3-7-20(15-18)22-11-12-25(33)32(30-22)17-19-6-4-8-21(16-19)26(34)35/h1-12,15-16H,13-14,17H2,(H2,28,29)(H,34,35)
InChIKeyUBYYWPKDNIXQLD-UHFFFAOYSA-N
XLogP3.83
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid (CID 118600049) is 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid is Nc1nc2ccccc2n1CCc1cccc(-c2ccc(=O)n(Cc3cccc(C(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The InChIKey is UBYYWPKDNIXQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c28-27-29-23-9-1-2-10-24(23)31(27)14-13-18-5-3-7-20(15-18)22-11-12-25(33)32(30-22)17-19-6-4-8-21(16-19)26(34)35/h1-12,15-16H,13-14,17H2,(H2,28,29)(H,34,35).
What are the key properties of 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118600049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).