2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid

C31H32N4O4 — CID 67947234

IUPAC2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c(C3CCCCC3)nc3c(C4CCCCC4=O)n[nH]c(=O)c32)cc1
InChIInChI=1S/C31H32N4O4/c36-25-13-7-6-12-24(25)26-27-28(30(37)34-33-26)35(29(32-27)21-8-2-1-3-9-21)18-19-14-16-20(17-15-19)22-10-4-5-11-23(22)31(38)39/h4-5,10-11,14-17,21,24H,1-3,6-9,12-13,18H2,(H,34,37)(H,38,39)
InChIKeyKOUQRUQGOMBOOP-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.81
Rot. Bonds6

About 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67947234) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
PubChem CID67947234
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c(C3CCCCC3)nc3c(C4CCCCC4=O)n[nH]c(=O)c32)cc1
InChIInChI=1S/C31H32N4O4/c36-25-13-7-6-12-24(25)26-27-28(30(37)34-33-26)35(29(32-27)21-8-2-1-3-9-21)18-19-14-16-20(17-15-19)22-10-4-5-11-23(22)31(38)39/h4-5,10-11,14-17,21,24H,1-3,6-9,12-13,18H2,(H,34,37)(H,38,39)
InChIKeyKOUQRUQGOMBOOP-UHFFFAOYSA-N
XLogP5.81
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 67946931
2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 67947213
2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 67947373
2-[4-[[2-cyclohexyl-4,7-bis(methoxymethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 54109230
[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-[4-[(2,4-dimethyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54144141
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
2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54464342
2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54397002
[4-benzoyloxy-2-cyclohexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl] benzoate
CID 67947088
2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 57151988

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid (CID 67947234) is 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(Cn2c(C3CCCCC3)nc3c(C4CCCCC4=O)n[nH]c(=O)c32)cc1.
What is the InChIKey of 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KOUQRUQGOMBOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c36-25-13-7-6-12-24(25)26-27-28(30(37)34-33-26)35(29(32-27)21-8-2-1-3-9-21)18-19-14-16-20(17-15-19)22-10-4-5-11-23(22)31(38)39/h4-5,10-11,14-17,21,24H,1-3,6-9,12-13,18H2,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 524.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67947234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).