4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

C34H28N10O7 — CID 167013259

IUPAC4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCCc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1
InChIInChI=1S/C34H28N10O7/c1-51-28-17-23(34(49)50)27(38-32(46)25-8-10-30(42-40-25)44-14-12-36-19-44)16-21(28)4-2-3-20-5-6-22(33(47)48)26(15-20)37-31(45)24-7-9-29(41-39-24)43-13-11-35-18-43/h5-19H,2-4H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyQETWKLODWDLZFI-UHFFFAOYSA-N
MW688.66 g/mol
LogP3.72
Rot. Bonds13

About 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 167013259) has the molecular formula C34H28N10O7 and a molecular weight of 688.66 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID167013259
Molecular FormulaC34H28N10O7
Molecular Weight688.66 g/mol
Exact Mass688.21
IUPAC Name4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCCc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1
InChIInChI=1S/C34H28N10O7/c1-51-28-17-23(34(49)50)27(38-32(46)25-8-10-30(42-40-25)44-14-12-36-19-44)16-21(28)4-2-3-20-5-6-22(33(47)48)26(15-20)37-31(45)24-7-9-29(41-39-24)43-13-11-35-18-43/h5-19H,2-4H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyQETWKLODWDLZFI-UHFFFAOYSA-N
XLogP3.72
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic 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]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 167013259) is 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCCc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.
What is the InChIKey of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is QETWKLODWDLZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N10O7/c1-51-28-17-23(34(49)50)27(38-32(46)25-8-10-30(42-40-25)44-14-12-36-19-44)16-21(28)4-2-3-20-5-6-22(33(47)48)26(15-20)37-31(45)24-7-9-29(41-39-24)43-13-11-35-18-43/h5-19H,2-4H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 688.66 g/mol, XLogP of 3.72, 13 rotatable bonds, 4 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]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 167013259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).