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

C21H33N3O4 — CID 70830760

IUPACethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(OCC)c(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(C)c1=O
InChIInChI=1S/C21H33N3O4/c1-7-27-17(25)11-24-20(26)13(4)18(19(23-24)28-8-2)22-16-10-14-9-15(12(16)3)21(14,5)6/h12,14-16,22H,7-11H2,1-6H3/t12-,14+,15-,16-/m1/s1
InChIKeyPKYDHSCZODMDTR-SLBVQIDZSA-N
MW391.51 g/mol
LogP3.00
Rot. Bonds7

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

ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate (PubChem CID 70830760) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate
PubChem CID70830760
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(OCC)c(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(C)c1=O
InChIInChI=1S/C21H33N3O4/c1-7-27-17(25)11-24-20(26)13(4)18(19(23-24)28-8-2)22-16-10-14-9-15(12(16)3)21(14,5)6/h12,14-16,22H,7-11H2,1-6H3/t12-,14+,15-,16-/m1/s1
InChIKeyPKYDHSCZODMDTR-SLBVQIDZSA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate (CID 70830760) is ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate is CCOC(=O)Cn1nc(OCC)c(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(C)c1=O.
What is the InChIKey of ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate?
The InChIKey is PKYDHSCZODMDTR-SLBVQIDZSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-7-27-17(25)11-24-20(26)13(4)18(19(23-24)28-8-2)22-16-10-14-9-15(12(16)3)21(14,5)6/h12,14-16,22H,7-11H2,1-6H3/t12-,14+,15-,16-/m1/s1.
What are the key properties of ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate?
ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate has a molecular weight of 391.51 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethoxy-5-methyl-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetate is sourced from PubChem (CID 70830760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).