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

C35H30N10O9 — CID 167013364

IUPAC4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1
InChIInChI=1S/C35H30N10O9/c1-52-28-17-23(35(50)51)27(39-33(47)25-7-9-31(43-41-25)45-13-11-37-20-45)18-29(28)54-15-3-2-14-53-21-4-5-22(34(48)49)26(16-21)38-32(46)24-6-8-30(42-40-24)44-12-10-36-19-44/h4-13,16-20H,2-3,14-15H2,1H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyJYRJVYYGGZJQSH-UHFFFAOYSA-N
MW734.69 g/mol
LogP3.79
Rot. Bonds16

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

4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 167013364) has the molecular formula C35H30N10O9 and a molecular weight of 734.69 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID167013364
Molecular FormulaC35H30N10O9
Molecular Weight734.69 g/mol
Exact Mass734.22
IUPAC Name4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1
InChIInChI=1S/C35H30N10O9/c1-52-28-17-23(35(50)51)27(39-33(47)25-7-9-31(43-41-25)45-13-11-37-20-45)18-29(28)54-15-3-2-14-53-21-4-5-22(34(48)49)26(16-21)38-32(46)24-6-8-30(42-40-24)44-12-10-36-19-44/h4-13,16-20H,2-3,14-15H2,1H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyJYRJVYYGGZJQSH-UHFFFAOYSA-N
XLogP3.79
TPSA247.69 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.69
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 167013364) is 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.
What is the InChIKey of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is JYRJVYYGGZJQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N10O9/c1-52-28-17-23(35(50)51)27(39-33(47)25-7-9-31(43-41-25)45-13-11-37-20-45)18-29(28)54-15-3-2-14-53-21-4-5-22(34(48)49)26(16-21)38-32(46)24-6-8-30(42-40-24)44-12-10-36-19-44/h4-13,16-20H,2-3,14-15H2,1H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[4-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 734.69 g/mol, XLogP of 3.79, 16 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]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 167013364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).