methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C36H30Cl2N10O8 — CID 167013372

IUPACmethyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C36H30Cl2N10O8/c1-53-35(51)21-15-23(37)29(17-27(21)41-33(49)25-5-7-31(45-43-25)47-11-9-39-19-47)55-13-3-4-14-56-30-18-28(22(16-24(30)38)36(52)54-2)42-34(50)26-6-8-32(46-44-26)48-12-10-40-20-48/h5-12,15-20H,3-4,13-14H2,1-2H3,(H,41,49)(H,42,50)
InChIKeyXNUQWDVQUIUJOG-UHFFFAOYSA-N
MW801.60 g/mol
LogP5.26
Rot. Bonds15

About methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167013372) has the molecular formula C36H30Cl2N10O8 and a molecular weight of 801.60 g/mol. Its IUPAC name is methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID167013372
Molecular FormulaC36H30Cl2N10O8
Molecular Weight801.60 g/mol
Exact Mass800.16
IUPAC Namemethyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C36H30Cl2N10O8/c1-53-35(51)21-15-23(37)29(17-27(21)41-33(49)25-5-7-31(45-43-25)47-11-9-39-19-47)55-13-3-4-14-56-30-18-28(22(16-24(30)38)36(52)54-2)42-34(50)26-6-8-32(46-44-26)48-12-10-40-20-48/h5-12,15-20H,3-4,13-14H2,1-2H3,(H,41,49)(H,42,50)
InChIKeyXNUQWDVQUIUJOG-UHFFFAOYSA-N
XLogP5.26
TPSA216.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 167013372) is methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(Cl)c(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is XNUQWDVQUIUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N10O8/c1-53-35(51)21-15-23(37)29(17-27(21)41-33(49)25-5-7-31(45-43-25)47-11-9-39-19-47)55-13-3-4-14-56-30-18-28(22(16-24(30)38)36(52)54-2)42-34(50)26-6-8-32(46-44-26)48-12-10-40-20-48/h5-12,15-20H,3-4,13-14H2,1-2H3,(H,41,49)(H,42,50).
What are the key properties of methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 801.60 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167013372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).