ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate

C19H28BrN3O3 — CID 59574464

About ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate

ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate (PubChem CID 59574464) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate
• PubChem CID: 59574464
• Molecular Formula: C19H28BrN3O3
• Molecular Weight: 426.36 g/mol
• Exact Mass: 425.13
• IUPAC Name: ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate
• SMILES: CCOC(=O)C(C)n1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O
• InChI: InChI=1S/C19H28BrN3O3/c1-6-26-18(25)11(3)23-17(24)16(20)15(9-21-23)22-14-8-12-7-13(10(14)2)19(12,4)5/h9-14,22H,6-8H2,1-5H3/t10-,11?,12-,13+,14-/m1/s1
• InChIKey: VQZOUMOTIZMZDQ-RKFYDKJMSA-N
• XLogP: 3.61
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.36
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate?

The IUPAC name of ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate (CID 59574464) is ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate.

What is the SMILES notation for ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate?

The canonical SMILES for ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate is CCOC(=O)C(C)n1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Br)c1=O.

What is the InChIKey of ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate?

The InChIKey is VQZOUMOTIZMZDQ-RKFYDKJMSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-6-26-18(25)11(3)23-17(24)16(20)15(9-21-23)22-14-8-12-7-13(10(14)2)19(12,4)5/h9-14,22H,6-8H2,1-5H3/t10-,11?,12-,13+,14-/m1/s1.

What are the key properties of ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate?

ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate has a molecular weight of 426.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate is sourced from PubChem (CID 59574464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).