methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate

C16H19BrN4O2 — CID 167450490

IUPACmethyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Nc3ccc4ncc(Br)n4n3)(CC1)CC2
InChIInChI=1S/C16H19BrN4O2/c1-23-14(22)15-4-7-16(8-5-15,9-6-15)19-12-2-3-13-18-10-11(17)21(13)20-12/h2-3,10H,4-9H2,1H3,(H,19,20)
InChIKeySRSWTJLSPGYPOR-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.17
Rot. Bonds3

About methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450490) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID167450490
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Namemethyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Nc3ccc4ncc(Br)n4n3)(CC1)CC2
InChIInChI=1S/C16H19BrN4O2/c1-23-14(22)15-4-7-16(8-5-15,9-6-15)19-12-2-3-13-18-10-11(17)21(13)20-12/h2-3,10H,4-9H2,1H3,(H,19,20)
InChIKeySRSWTJLSPGYPOR-UHFFFAOYSA-N
XLogP3.17
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450490) is methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(Nc3ccc4ncc(Br)n4n3)(CC1)CC2.
What is the InChIKey of methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is SRSWTJLSPGYPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-23-14(22)15-4-7-16(8-5-15,9-6-15)19-12-2-3-13-18-10-11(17)21(13)20-12/h2-3,10H,4-9H2,1H3,(H,19,20).
What are the key properties of methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 379.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromoimidazo[1,2-b]pyridazin-6-yl)amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).