ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C18H20N4O2 — CID 21025100

IUPACethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(N3C4CCC3CC4)c2c1C
InChIInChI=1S/C18H20N4O2/c1-3-24-18(23)15-10-21-16(11(15)2)17(12(8-19)9-20-21)22-13-4-5-14(22)7-6-13/h9-10,13-14H,3-7H2,1-2H3
InChIKeyMYWLFDPSQUAIHJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.82
Rot. Bonds3

About ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025100) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025100
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Nameethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(N3C4CCC3CC4)c2c1C
InChIInChI=1S/C18H20N4O2/c1-3-24-18(23)15-10-21-16(11(15)2)17(12(8-19)9-20-21)22-13-4-5-14(22)7-6-13/h9-10,13-14H,3-7H2,1-2H3
InChIKeyMYWLFDPSQUAIHJ-UHFFFAOYSA-N
XLogP2.82
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025100) is ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(N3C4CCC3CC4)c2c1C.
What is the InChIKey of ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is MYWLFDPSQUAIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-24-18(23)15-10-21-16(11(15)2)17(12(8-19)9-20-21)22-13-4-5-14(22)7-6-13/h9-10,13-14H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-azabicyclo[2.2.1]heptan-7-yl)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).