methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate

C32H26ClN11O6 — CID 162752355

IUPACmethyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(CCCc2ccc(C(=O)OC)c(NC(=O)c3ccc4nnnn4n3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H26ClN11O6/c1-49-31(47)20-7-6-18(14-25(20)35-30(46)24-9-11-28-39-41-42-44(28)40-24)4-3-5-19-15-26(21(16-22(19)33)32(48)50-2)36-29(45)23-8-10-27(38-37-23)43-13-12-34-17-43/h6-17H,3-5H2,1-2H3,(H,35,46)(H,36,45)
InChIKeySCCZKUFCAWGSST-UHFFFAOYSA-N
MW696.08 g/mol
LogP3.40
Rot. Bonds11

About methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate

methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate (PubChem CID 162752355) has the molecular formula C32H26ClN11O6 and a molecular weight of 696.08 g/mol. Its IUPAC name is methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate
PubChem CID162752355
Molecular FormulaC32H26ClN11O6
Molecular Weight696.08 g/mol
Exact Mass695.18
IUPAC Namemethyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(CCCc2ccc(C(=O)OC)c(NC(=O)c3ccc4nnnn4n3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H26ClN11O6/c1-49-31(47)20-7-6-18(14-25(20)35-30(46)24-9-11-28-39-41-42-44(28)40-24)4-3-5-19-15-26(21(16-22(19)33)32(48)50-2)36-29(45)23-8-10-27(38-37-23)43-13-12-34-17-43/h6-17H,3-5H2,1-2H3,(H,35,46)(H,36,45)
InChIKeySCCZKUFCAWGSST-UHFFFAOYSA-N
XLogP3.40
TPSA210.37 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate?
The IUPAC name of methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate (CID 162752355) is methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate is COC(=O)c1cc(Cl)c(CCCc2ccc(C(=O)OC)c(NC(=O)c3ccc4nnnn4n3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate?
The InChIKey is SCCZKUFCAWGSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN11O6/c1-49-31(47)20-7-6-18(14-25(20)35-30(46)24-9-11-28-39-41-42-44(28)40-24)4-3-5-19-15-26(21(16-22(19)33)32(48)50-2)36-29(45)23-8-10-27(38-37-23)43-13-12-34-17-43/h6-17H,3-5H2,1-2H3,(H,35,46)(H,36,45).
What are the key properties of methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate?
methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate has a molecular weight of 696.08 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[4-methoxycarbonyl-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]benzoate is sourced from PubChem (CID 162752355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).