ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate

C19H28ClN3O3 — CID 143799796

IUPACethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(N[C@@H]2C[C@@H]3CC[C@H]([C@H]2C)C3(C)C)c(Cl)c1=O
InChIInChI=1S/C19H28ClN3O3/c1-5-26-16(24)10-23-18(25)17(20)15(9-21-23)22-14-8-12-6-7-13(11(14)2)19(12,3)4/h9,11-14,22H,5-8,10H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyLCXSLRROJXCTQH-XJFOESAGSA-N
MW381.90 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate

ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate (PubChem CID 143799796) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate
PubChem CID143799796
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nameethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(N[C@@H]2C[C@@H]3CC[C@H]([C@H]2C)C3(C)C)c(Cl)c1=O
InChIInChI=1S/C19H28ClN3O3/c1-5-26-16(24)10-23-18(25)17(20)15(9-21-23)22-14-8-12-6-7-13(11(14)2)19(12,3)4/h9,11-14,22H,5-8,10H2,1-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyLCXSLRROJXCTQH-XJFOESAGSA-N
XLogP3.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 59574613
2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide
CID 123298576
2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[3-(dimethylamino)phenyl]acetamide
CID 59574524
2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide
CID 59574799
2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide
CID 70823397
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574215
2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 42605933
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114630143
methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440922
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-phenoxyacetamide
CID 89010454
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate (CID 143799796) is ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(N[C@@H]2C[C@@H]3CC[C@H]([C@H]2C)C3(C)C)c(Cl)c1=O.
What is the InChIKey of ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate?
The InChIKey is LCXSLRROJXCTQH-XJFOESAGSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-5-26-16(24)10-23-18(25)17(20)15(9-21-23)22-14-8-12-6-7-13(11(14)2)19(12,3)4/h9,11-14,22H,5-8,10H2,1-4H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate?
ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate has a molecular weight of 381.90 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate is sourced from PubChem (CID 143799796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).