3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid

C28H25N5O5 — CID 90332722

IUPAC3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESCOc1cc2nc(N)n(Cc3cccc(-c4ccc(=O)n(Cc5cccc(C(=O)O)c5)n4)c3)c2cc1OC
InChIInChI=1S/C28H25N5O5/c1-37-24-13-22-23(14-25(24)38-2)32(28(29)30-22)15-17-5-3-7-19(11-17)21-9-10-26(34)33(31-21)16-18-6-4-8-20(12-18)27(35)36/h3-14H,15-16H2,1-2H3,(H2,29,30)(H,35,36)
InChIKeyVUCLHDNQFIVGRJ-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.65
Rot. Bonds8

About 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid

3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid (PubChem CID 90332722) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
PubChem CID90332722
Molecular FormulaC28H25N5O5
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
SMILESCOc1cc2nc(N)n(Cc3cccc(-c4ccc(=O)n(Cc5cccc(C(=O)O)c5)n4)c3)c2cc1OC
InChIInChI=1S/C28H25N5O5/c1-37-24-13-22-23(14-25(24)38-2)32(28(29)30-22)15-17-5-3-7-19(11-17)21-9-10-26(34)33(31-21)16-18-6-4-8-20(12-18)27(35)36/h3-14H,15-16H2,1-2H3,(H2,29,30)(H,35,36)
InChIKeyVUCLHDNQFIVGRJ-UHFFFAOYSA-N
XLogP3.65
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(3-{8-[(3,4-Dimethoxyphenyl)amino]imidazo[1,2-A]pyrazin-6-Yl}benzoyl)amino]benzoic Acid
CID 44189262
4-[[3-[8-(3,4-dimethoxyanilino)-1H-imidazo[1,2-a]pyrazin-4-ium-6-yl]benzoyl]amino]benzoic acid
CID 73729047
11-[2-(5,6-Dimethoxy-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 11744062
N-(4-carbamoylphenyl)-3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 44187112
Methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]benzoate
CID 44187114
3-[[3-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]benzoic acid
CID 44189082
2-[4-[[3-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]phenyl]acetic acid
CID 44189622
2-[4-[[6-[(3,4-Dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380415
KSP Inhibitor, 4d
CID 25164462
3-[4-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
CID 3245113
{(S)-7-[(5,6-Dimethoxy-1H-benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44337813
3-[[6-(2-Methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;hydrochloride
CID 145955315

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid (CID 90332722) is 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid is COc1cc2nc(N)n(Cc3cccc(-c4ccc(=O)n(Cc5cccc(C(=O)O)c5)n4)c3)c2cc1OC.
What is the InChIKey of 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
The InChIKey is VUCLHDNQFIVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-37-24-13-22-23(14-25(24)38-2)32(28(29)30-22)15-17-5-3-7-19(11-17)21-9-10-26(34)33(31-21)16-18-6-4-8-20(12-18)27(35)36/h3-14H,15-16H2,1-2H3,(H2,29,30)(H,35,36).
What are the key properties of 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid?
3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid has a molecular weight of 511.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90332722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).