methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate

C30H26N4O2 — CID 56644351

IUPACmethyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1
InChIInChI=1S/C30H26N4O2/c1-36-29(35)23-10-5-9-22(17-23)26-19-32-27-18-25(20-7-3-2-4-8-20)28(33-34(26)27)21-11-13-24(14-12-21)30(31)15-6-16-30/h2-5,7-14,17-19H,6,15-16,31H2,1H3
InChIKeyGKQGZDHOZXJUMQ-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.85
Rot. Bonds5

About methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate

methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate (PubChem CID 56644351) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate
PubChem CID56644351
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Namemethyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1
InChIInChI=1S/C30H26N4O2/c1-36-29(35)23-10-5-9-22(17-23)26-19-32-27-18-25(20-7-3-2-4-8-20)28(33-34(26)27)21-11-13-24(14-12-21)30(31)15-6-16-30/h2-5,7-14,17-19H,6,15-16,31H2,1H3
InChIKeyGKQGZDHOZXJUMQ-UHFFFAOYSA-N
XLogP5.85
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate?
The IUPAC name of methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate (CID 56644351) is methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate?
The canonical SMILES for methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate is COC(=O)c1cccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1.
What is the InChIKey of methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate?
The InChIKey is GKQGZDHOZXJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-36-29(35)23-10-5-9-22(17-23)26-19-32-27-18-25(20-7-3-2-4-8-20)28(33-34(26)27)21-11-13-24(14-12-21)30(31)15-6-16-30/h2-5,7-14,17-19H,6,15-16,31H2,1H3.
What are the key properties of methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate?
methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate has a molecular weight of 474.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate is sourced from PubChem (CID 56644351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).