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

C25H26N8O3 — CID 67947369

IUPAC4-(1-methoxyethoxy)-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCOC(C)Oc1n[nH]c(=O)c2c1nc(C(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H26N8O3/c1-14(2)23-26-20-21(24(34)29-30-25(20)36-15(3)35-4)33(23)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-27-31-32-28-22/h5-12,14-15H,13H2,1-4H3,(H,29,34)(H,27,28,31,32)
InChIKeyOMTPEHZVWHMTHJ-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.51
Rot. Bonds8

About 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

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 (PubChem CID 67947369) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(1-methoxyethoxy)-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
PubChem CID67947369
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name4-(1-methoxyethoxy)-2-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCOC(C)Oc1n[nH]c(=O)c2c1nc(C(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H26N8O3/c1-14(2)23-26-20-21(24(34)29-30-25(20)36-15(3)35-4)33(23)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-27-31-32-28-22/h5-12,14-15H,13H2,1-4H3,(H,29,34)(H,27,28,31,32)
InChIKeyOMTPEHZVWHMTHJ-UHFFFAOYSA-N
XLogP3.51
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[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
2,4,7-tri(propan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947145
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-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
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
1-(1-methoxyethyl)-3-(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911105
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
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-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911782
[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
3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54237538
1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 54152726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)Oc1n[nH]c(=O)c2c1nc(C(C)C)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 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?
The InChIKey is OMTPEHZVWHMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-14(2)23-26-20-21(24(34)29-30-25(20)36-15(3)35-4)33(23)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)22-27-31-32-28-22/h5-12,14-15H,13H2,1-4H3,(H,29,34)(H,27,28,31,32).
What are the key properties of 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?
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 has a molecular weight of 486.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67947369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).