[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate

C36H28N8O4 — CID 54536144

IUPAC[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
SMILESCC(C)c1nc2c(OC(=O)c3ccccc3)nnc(OC(=O)c3ccccc3)c2n1Cc1ccccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C36H28N8O4/c1-22(2)32-37-29-30(44(32)21-25-17-9-10-18-26(25)27-19-11-12-20-28(27)31-38-42-43-39-31)34(48-36(46)24-15-7-4-8-16-24)41-40-33(29)47-35(45)23-13-5-3-6-14-23/h3-20,22H,21H2,1-2H3,(H,38,39,42,43)
InChIKeyYZXFKFPWGGDSCL-UHFFFAOYSA-N
MW636.67 g/mol
LogP6.28
Rot. Bonds9

About [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate

[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate (PubChem CID 54536144) has the molecular formula C36H28N8O4 and a molecular weight of 636.67 g/mol. Its IUPAC name is [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
PubChem CID54536144
Molecular FormulaC36H28N8O4
Molecular Weight636.67 g/mol
Exact Mass636.22
IUPAC Name[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
SMILESCC(C)c1nc2c(OC(=O)c3ccccc3)nnc(OC(=O)c3ccccc3)c2n1Cc1ccccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C36H28N8O4/c1-22(2)32-37-29-30(44(32)21-25-17-9-10-18-26(25)27-19-11-12-20-28(27)31-38-42-43-39-31)34(48-36(46)24-15-7-4-8-16-24)41-40-33(29)47-35(45)23-13-5-3-6-14-23/h3-20,22H,21H2,1-2H3,(H,38,39,42,43)
InChIKeyYZXFKFPWGGDSCL-UHFFFAOYSA-N
XLogP6.28
TPSA150.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
CID 67947088
[7-oxo-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate
CID 67947172
4-(1-methoxyethoxy)-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947369
2,4,7-tri(propan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947145
[4-(cyclohexanecarbonyloxy)-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] cyclohexanecarboxylate
CID 67947139
[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate
CID 67948931
2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine-4,7-dicarbonitrile
CID 54263273
1,3-bis(2-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911784
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
methyl 2-[3-(1-methoxyethyl)-2,6-dioxo-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911943
4,7-bis(benzylsulfanyl)-2-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 54047187
1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911782

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
The IUPAC name of [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate (CID 54536144) is [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate.
What is the SMILES notation for [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate is CC(C)c1nc2c(OC(=O)c3ccccc3)nnc(OC(=O)c3ccccc3)c2n1Cc1ccccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
The InChIKey is YZXFKFPWGGDSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N8O4/c1-22(2)32-37-29-30(44(32)21-25-17-9-10-18-26(25)27-19-11-12-20-28(27)31-38-42-43-39-31)34(48-36(46)24-15-7-4-8-16-24)41-40-33(29)47-35(45)23-13-5-3-6-14-23/h3-20,22H,21H2,1-2H3,(H,38,39,42,43).
What are the key properties of [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
[4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate has a molecular weight of 636.67 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-2-propan-2-yl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate is sourced from PubChem (CID 54536144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).