5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

C28H26N12O8 — CID 167013385

IUPAC5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(OCCCCOc2ccc(NC(=O)C3=NN4NNN=C4C=C3)c(C(=O)O)c2)cc1C(=O)O)C1=NN2NNN=C2C=C1
InChIInChI=1S/C28H26N12O8/c41-25(21-7-9-23-31-35-37-39(23)33-21)29-19-5-3-15(13-17(19)27(43)44)47-11-1-2-12-48-16-4-6-20(18(14-16)28(45)46)30-26(42)22-8-10-24-32-36-38-40(24)34-22/h3-10,13-14,35-38H,1-2,11-12H2,(H,29,41)(H,30,42)(H,43,44)(H,45,46)
InChIKeyYMGPWIFTBLYHII-UHFFFAOYSA-N
MW658.59 g/mol
LogP0.33
Rot. Bonds13

About 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013385) has the molecular formula C28H26N12O8 and a molecular weight of 658.59 g/mol. Its IUPAC name is 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013385
Molecular FormulaC28H26N12O8
Molecular Weight658.59 g/mol
Exact Mass658.20
IUPAC Name5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(OCCCCOc2ccc(NC(=O)C3=NN4NNN=C4C=C3)c(C(=O)O)c2)cc1C(=O)O)C1=NN2NNN=C2C=C1
InChIInChI=1S/C28H26N12O8/c41-25(21-7-9-23-31-35-37-39(23)33-21)29-19-5-3-15(13-17(19)27(43)44)47-11-1-2-12-48-16-4-6-20(18(14-16)28(45)46)30-26(42)22-8-10-24-32-36-38-40(24)34-22/h3-10,13-14,35-38H,1-2,11-12H2,(H,29,41)(H,30,42)(H,43,44)(H,45,46)
InChIKeyYMGPWIFTBLYHII-UHFFFAOYSA-N
XLogP0.33
TPSA255.30 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.59
LogP ≤ 50.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid
CID 167013247
4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752250
4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752185
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
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-5-methoxybenzoic acid
CID 102801339
5-bromo-2-[(4-propoxybenzoyl)amino]benzoic acid
CID 2258349
2-[(2,4-dichlorobenzoyl)amino]-5-[2-(3-methylphenyl)ethoxy]benzoic acid
CID 10138370
2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxybenzoic acid
CID 115410990
2-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
lithium;2-[(2,4-dichlorobenzoyl)amino]-5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]benzoic acid;hydride
CID 173235311

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013385) is 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1ccc(OCCCCOc2ccc(NC(=O)C3=NN4NNN=C4C=C3)c(C(=O)O)c2)cc1C(=O)O)C1=NN2NNN=C2C=C1.
What is the InChIKey of 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is YMGPWIFTBLYHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N12O8/c41-25(21-7-9-23-31-35-37-39(23)33-21)29-19-5-3-15(13-17(19)27(43)44)47-11-1-2-12-48-16-4-6-20(18(14-16)28(45)46)30-26(42)22-8-10-24-32-36-38-40(24)34-22/h3-10,13-14,35-38H,1-2,11-12H2,(H,29,41)(H,30,42)(H,43,44)(H,45,46).
What are the key properties of 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 658.59 g/mol, XLogP of 0.33, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).