[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate

C27H28N8O3 — CID 67948931

IUPAC[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate
SMILESCCCCc1nc2c(OC(=O)C(C)C)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N8O3/c1-4-5-10-21-28-22-23(25(36)31-32-26(22)38-27(37)16(2)3)35(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-29-33-34-30-24/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,31,36)(H,29,30,33,34)
InChIKeyIXPJSCAYNCGBJZ-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.92
Rot. Bonds9

About [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate

[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate (PubChem CID 67948931) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate
PubChem CID67948931
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate
SMILESCCCCc1nc2c(OC(=O)C(C)C)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N8O3/c1-4-5-10-21-28-22-23(25(36)31-32-26(22)38-27(37)16(2)3)35(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-29-33-34-30-24/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,31,36)(H,29,30,33,34)
InChIKeyIXPJSCAYNCGBJZ-UHFFFAOYSA-N
XLogP3.92
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 67947189
[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-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399
2-butyl-4-propyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 54252997
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
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
5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4,6,9-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-2,8-dione
CID 19391249
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 67911117
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967

Frequently Asked Questions

What is the IUPAC name of [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate?
The IUPAC name of [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) is [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate.
What is the SMILES notation for [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate?
The canonical SMILES for [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate is CCCCc1nc2c(OC(=O)C(C)C)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate?
The InChIKey is IXPJSCAYNCGBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-4-5-10-21-28-22-23(25(36)31-32-26(22)38-27(37)16(2)3)35(21)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-29-33-34-30-24/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,31,36)(H,29,30,33,34).
What are the key properties of [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate?
[2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate has a molecular weight of 512.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-7-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate is sourced from PubChem (CID 67948931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).