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

C31H30N8O — CID 67947189

IUPAC2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCCCCc1nc2c(CCc3ccccc3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H30N8O/c1-2-3-13-27-32-28-26(19-16-21-9-5-4-6-10-21)33-36-31(40)29(28)39(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)30-34-37-38-35-30/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,36,40)(H,34,35,37,38)
InChIKeyUXRPLNMTAYZAFT-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.14
Rot. Bonds10

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

2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 67947189) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
PubChem CID67947189
Molecular FormulaC31H30N8O
Molecular Weight530.64 g/mol
Exact Mass530.25
IUPAC Name2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCCCCc1nc2c(CCc3ccccc3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H30N8O/c1-2-3-13-27-32-28-26(19-16-21-9-5-4-6-10-21)33-36-31(40)29(28)39(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)30-34-37-38-35-30/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,36,40)(H,34,35,37,38)
InChIKeyUXRPLNMTAYZAFT-UHFFFAOYSA-N
XLogP5.14
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-4-yl] 2-methylpropanoate
CID 67948931
2-butyl-4-propyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 54252997
8-butyl-3-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54172816
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291
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
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
5-pentyl-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 19391254

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The IUPAC name of 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) is 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The canonical SMILES for 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one is CCCCc1nc2c(CCc3ccccc3)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The InChIKey is UXRPLNMTAYZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-2-3-13-27-32-28-26(19-16-21-9-5-4-6-10-21)33-36-31(40)29(28)39(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)30-34-37-38-35-30/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,36,40)(H,34,35,37,38).
What are the key properties of 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 530.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(2-phenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 67947189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).