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

C36H32N10O10 — CID 167013347

IUPAC4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1OC
InChIInChI=1S/C36H32N10O10/c1-53-27-15-21(35(49)50)25(39-33(47)23-5-7-31(43-41-23)45-11-9-37-19-45)17-29(27)55-13-3-4-14-56-30-18-26(22(36(51)52)16-28(30)54-2)40-34(48)24-6-8-32(44-42-24)46-12-10-38-20-46/h5-12,15-20H,3-4,13-14H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyBAHYZSFOVXIKRK-UHFFFAOYSA-N
MW764.71 g/mol
LogP3.79
Rot. Bonds17

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

4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 167013347) has the molecular formula C36H32N10O10 and a molecular weight of 764.71 g/mol. Its IUPAC name is 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID167013347
Molecular FormulaC36H32N10O10
Molecular Weight764.71 g/mol
Exact Mass764.23
IUPAC Name4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1OC
InChIInChI=1S/C36H32N10O10/c1-53-27-15-21(35(49)50)25(39-33(47)23-5-7-31(43-41-23)45-11-9-37-19-45)17-29(27)55-13-3-4-14-56-30-18-26(22(36(51)52)16-28(30)54-2)40-34(48)24-6-8-32(44-42-24)46-12-10-38-20-46/h5-12,15-20H,3-4,13-14H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyBAHYZSFOVXIKRK-UHFFFAOYSA-N
XLogP3.79
TPSA256.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.71
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-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-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 167013347) is 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1OC.
What is the InChIKey of 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is BAHYZSFOVXIKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N10O10/c1-53-27-15-21(35(49)50)25(39-33(47)23-5-7-31(43-41-23)45-11-9-37-19-45)17-29(27)55-13-3-4-14-56-30-18-26(22(36(51)52)16-28(30)54-2)40-34(48)24-6-8-32(44-42-24)46-12-10-38-20-46/h5-12,15-20H,3-4,13-14H2,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 764.71 g/mol, XLogP of 3.79, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 167013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).