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

C30H22ClN11O6 — CID 167013446

IUPAC5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2Cl)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C30H22ClN11O6/c31-20-14-24(34-28(44)22-7-9-26-37-39-40-42(26)38-22)19(30(47)48)13-17(20)3-1-2-16-4-5-18(29(45)46)23(12-16)33-27(43)21-6-8-25(36-35-21)41-11-10-32-15-41/h4-15H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyVOIOTVOIRSWBAJ-UHFFFAOYSA-N
MW668.03 g/mol
LogP3.22
Rot. Bonds11

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

5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013446) has the molecular formula C30H22ClN11O6 and a molecular weight of 668.03 g/mol. Its IUPAC name is 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013446
Molecular FormulaC30H22ClN11O6
Molecular Weight668.03 g/mol
Exact Mass667.14
IUPAC Name5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2Cl)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C30H22ClN11O6/c31-20-14-24(34-28(44)22-7-9-26-37-39-40-42(26)38-22)19(30(47)48)13-17(20)3-1-2-16-4-5-18(29(45)46)23(12-16)33-27(43)21-6-8-25(36-35-21)41-11-10-32-15-41/h4-15H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyVOIOTVOIRSWBAJ-UHFFFAOYSA-N
XLogP3.22
TPSA232.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.03
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013446) is 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2Cl)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is VOIOTVOIRSWBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN11O6/c31-20-14-24(34-28(44)22-7-9-26-37-39-40-42(26)38-22)19(30(47)48)13-17(20)3-1-2-16-4-5-18(29(45)46)23(12-16)33-27(43)21-6-8-25(36-35-21)41-11-10-32-15-41/h4-15H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48).
What are the key properties of 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 668.03 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).