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

C31H24ClN11O8 — CID 167013213

IUPAC4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2Cl)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H24ClN11O8/c32-20-14-19(31(48)49)24(35-29(45)22-6-8-27-38-40-41-43(27)39-22)15-25(20)51-12-2-1-11-50-17-3-4-18(30(46)47)23(13-17)34-28(44)21-5-7-26(37-36-21)42-10-9-33-16-42/h3-10,13-16H,1-2,11-12H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeySCMLBKRUXXSMBM-UHFFFAOYSA-N
MW714.06 g/mol
LogP3.29
Rot. Bonds14

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

4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013213) has the molecular formula C31H24ClN11O8 and a molecular weight of 714.06 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013213
Molecular FormulaC31H24ClN11O8
Molecular Weight714.06 g/mol
Exact Mass713.15
IUPAC Name4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2Cl)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H24ClN11O8/c32-20-14-19(31(48)49)24(35-29(45)22-6-8-27-38-40-41-43(27)39-22)15-25(20)51-12-2-1-11-50-17-3-4-18(30(46)47)23(13-17)34-28(44)21-5-7-26(37-36-21)42-10-9-33-16-42/h3-10,13-16H,1-2,11-12H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
InChIKeySCMLBKRUXXSMBM-UHFFFAOYSA-N
XLogP3.29
TPSA250.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.06
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013213) is 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2Cl)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is SCMLBKRUXXSMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN11O8/c32-20-14-19(31(48)49)24(35-29(45)22-6-8-27-38-40-41-43(27)39-22)15-25(20)51-12-2-1-11-50-17-3-4-18(30(46)47)23(13-17)34-28(44)21-5-7-26(37-36-21)42-10-9-33-16-42/h3-10,13-16H,1-2,11-12H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49).
What are the key properties of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 714.06 g/mol, XLogP of 3.29, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).