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

C39H32N8O4 — CID 67947088

IUPAC[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
SMILESO=C(Oc1nnc(OC(=O)c2ccccc2)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1
InChIInChI=1S/C39H32N8O4/c48-38(28-14-6-2-7-15-28)50-36-32-33(37(44-43-36)51-39(49)29-16-8-3-9-17-29)47(35(40-32)27-12-4-1-5-13-27)24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)34-41-45-46-42-34/h2-3,6-11,14-23,27H,1,4-5,12-13,24H2,(H,41,42,45,46)
InChIKeySGXMHRBCGAYORU-UHFFFAOYSA-N
MW676.74 g/mol
LogP7.21
Rot. Bonds9

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

[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate (PubChem CID 67947088) has the molecular formula C39H32N8O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
PubChem CID67947088
Molecular FormulaC39H32N8O4
Molecular Weight676.74 g/mol
Exact Mass676.25
IUPAC Name[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
SMILESO=C(Oc1nnc(OC(=O)c2ccccc2)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1
InChIInChI=1S/C39H32N8O4/c48-38(28-14-6-2-7-15-28)50-36-32-33(37(44-43-36)51-39(49)29-16-8-3-9-17-29)47(35(40-32)27-12-4-1-5-13-27)24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)34-41-45-46-42-34/h2-3,6-11,14-23,27H,1,4-5,12-13,24H2,(H,41,42,45,46)
InChIKeySGXMHRBCGAYORU-UHFFFAOYSA-N
XLogP7.21
TPSA150.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[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-cyclohexyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] cyclohexanecarboxylate
CID 67946847
2-cyclohexyl-4-methoxy-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947279
2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
CID 67946842
8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54567126
8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54168737
8-cyclohexyl-3-ethyl-1-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54084999
[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
1-benzoyl-4-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740099
2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 54109230
8-cyclohexyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54559774
2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 67947373

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
The IUPAC name of [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate (CID 67947088) is [4-benzoyloxy-2-cyclohexyl-3-[[4-[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-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
The canonical SMILES for [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate is O=C(Oc1nnc(OC(=O)c2ccccc2)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccccc1.
What is the InChIKey of [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
The InChIKey is SGXMHRBCGAYORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N8O4/c48-38(28-14-6-2-7-15-28)50-36-32-33(37(44-43-36)51-39(49)29-16-8-3-9-17-29)47(35(40-32)27-12-4-1-5-13-27)24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)34-41-45-46-42-34/h2-3,6-11,14-23,27H,1,4-5,12-13,24H2,(H,41,42,45,46).
What are the key properties of [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate?
[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate has a molecular weight of 676.74 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate is sourced from PubChem (CID 67947088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).