4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid

C31H27N11O7 — CID 162752197

About 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid

4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid (PubChem CID 162752197) has the molecular formula C31H27N11O7 and a molecular weight of 665.63 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid
• PubChem CID: 162752197
• Molecular Formula: C31H27N11O7
• Molecular Weight: 665.63 g/mol
• Exact Mass: 665.21
• IUPAC Name: 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(NC(=O)C2=NN3NNN=C3C=C2)cc1CCCc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1
• InChI: InChI=1S/C31H27N11O7/c1-49-25-15-20(31(47)48)24(34-29(44)22-8-10-27-37-39-40-42(27)38-22)14-18(25)4-2-3-17-5-6-19(30(45)46)23(13-17)33-28(43)21-7-9-26(36-35-21)41-12-11-32-16-41/h5-16,39-40H,2-4H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
• InChIKey: CPPXAWJHHJRRJL-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 237.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid (CID 162752197) is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid.

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

The canonical SMILES for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)C2=NN3NNN=C3C=C2)cc1CCCc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.

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

The InChIKey is CPPXAWJHHJRRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N11O7/c1-49-25-15-20(31(47)48)24(34-29(44)22-8-10-27-37-39-40-42(27)38-22)14-18(25)4-2-3-17-5-6-19(30(45)46)23(13-17)33-28(43)21-7-9-26(36-35-21)41-12-11-32-16-41/h5-16,39-40H,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-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid?

4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid has a molecular weight of 665.63 g/mol, XLogP of 2.00, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid is sourced from PubChem (CID 162752197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).