4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

C30H22ClN11O8 — CID 162752058

About 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 162752058) has the molecular formula C30H22ClN11O8 and a molecular weight of 700.03 g/mol. Its IUPAC name is 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• PubChem CID: 162752058
• Molecular Formula: C30H22ClN11O8
• Molecular Weight: 700.03 g/mol
• Exact Mass: 699.13
• IUPAC Name: 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• SMILES: COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1Cl
• InChI: InChI=1S/C30H22ClN11O8/c1-49-23-12-17(30(47)48)22(34-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)13-24(23)50-9-6-15-10-21(16(29(45)46)11-18(15)31)33-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,44)(H,34,43)(H,45,46)(H,47,48)
• InChIKey: POGXERQUXZAHPT-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 250.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.03
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The IUPAC name of 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 162752058) is 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

What is the SMILES notation for 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The canonical SMILES for 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1Cl.

What is the InChIKey of 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The InChIKey is POGXERQUXZAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN11O8/c1-49-23-12-17(30(47)48)22(34-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)13-24(23)50-9-6-15-10-21(16(29(45)46)11-18(15)31)33-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,44)(H,34,43)(H,45,46)(H,47,48).

What are the key properties of 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 700.03 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 162752058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).