4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C31H27N11O6 — CID 162752116

About 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752116) has the molecular formula C31H27N11O6 and a molecular weight of 649.63 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 162752116
• Molecular Formula: C31H27N11O6
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.21
• IUPAC Name: 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: CN1NN=C2C=CC(C(=O)Nc3cc(CCCc4ccc(C(=O)O)c(NC(=O)c5ccc(-n6ccnc6)nn5)c4)ccc3C(=O)O)=NN21
• InChI: InChI=1S/C31H27N11O6/c1-40-39-37-27-12-10-23(38-42(27)40)29(44)34-25-16-19(6-8-21(25)31(47)48)4-2-3-18-5-7-20(30(45)46)24(15-18)33-28(43)22-9-11-26(36-35-22)41-14-13-32-17-41/h5-17,39H,2-4H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
• InChIKey: YYOJKNMHVRIWGI-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 219.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The IUPAC name of 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752116) is 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

What is the SMILES notation for 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The canonical SMILES for 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CN1NN=C2C=CC(C(=O)Nc3cc(CCCc4ccc(C(=O)O)c(NC(=O)c5ccc(-n6ccnc6)nn5)c4)ccc3C(=O)O)=NN21.

What is the InChIKey of 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The InChIKey is YYOJKNMHVRIWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N11O6/c1-40-39-37-27-12-10-23(38-42(27)40)29(44)34-25-16-19(6-8-21(25)31(47)48)4-2-3-18-5-7-20(30(45)46)24(15-18)33-28(43)22-9-11-26(36-35-22)41-14-13-32-17-41/h5-17,39H,2-4H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48).

What are the key properties of 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 649.63 g/mol, XLogP of 2.33, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).