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

C30H24ClN11O6 — CID 167013260

IUPAC4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(Cl)cc1C(=O)O)C1=NN2NNN=C2C=C1
InChIInChI=1S/C30H24ClN11O6/c31-20-14-19(30(47)48)24(34-28(44)22-7-9-26-37-39-40-42(26)38-22)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/h4-15,39-40H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyVLPGWCHWXSPMDQ-UHFFFAOYSA-N
MW670.05 g/mol
LogP2.64
Rot. Bonds11

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

4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013260) has the molecular formula C30H24ClN11O6 and a molecular weight of 670.05 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013260
Molecular FormulaC30H24ClN11O6
Molecular Weight670.05 g/mol
Exact Mass669.16
IUPAC Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(Cl)cc1C(=O)O)C1=NN2NNN=C2C=C1
InChIInChI=1S/C30H24ClN11O6/c31-20-14-19(30(47)48)24(34-28(44)22-7-9-26-37-39-40-42(26)38-22)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/h4-15,39-40H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyVLPGWCHWXSPMDQ-UHFFFAOYSA-N
XLogP2.64
TPSA228.42 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.05
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013260) is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(CCCc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(Cl)cc1C(=O)O)C1=NN2NNN=C2C=C1.
What is the InChIKey of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is VLPGWCHWXSPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN11O6/c31-20-14-19(30(47)48)24(34-28(44)22-7-9-26-37-39-40-42(26)38-22)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/h4-15,39-40H,1-3H2,(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]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 670.05 g/mol, XLogP of 2.64, 11 rotatable bonds, 6 hydrogen bond donors, and 13 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]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).