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

C24H32ClN5O2 — CID 59574524

IUPAC2-[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
SMILESC[C@H]1[C@H](Nc2cnn(CC(=O)Nc3cccc(N(C)C)c3)c(=O)c2Cl)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C24H32ClN5O2/c1-14-18-9-15(24(18,2)3)10-19(14)28-20-12-26-30(23(32)22(20)25)13-21(31)27-16-7-6-8-17(11-16)29(4)5/h6-8,11-12,14-15,18-19,28H,9-10,13H2,1-5H3,(H,27,31)/t14-,15-,18+,19-/m1/s1
InChIKeyBGXNGENDBGPJOU-VVWQDTPRSA-N
MW458.01 g/mol
LogP4.08
Rot. Bonds6

About 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

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 (PubChem CID 59574524) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59574524
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name2-[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
SMILESC[C@H]1[C@H](Nc2cnn(CC(=O)Nc3cccc(N(C)C)c3)c(=O)c2Cl)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C24H32ClN5O2/c1-14-18-9-15(24(18,2)3)10-19(14)28-20-12-26-30(23(32)22(20)25)13-21(31)27-16-7-6-8-17(11-16)29(4)5/h6-8,11-12,14-15,18-19,28H,9-10,13H2,1-5H3,(H,27,31)/t14-,15-,18+,19-/m1/s1
InChIKeyBGXNGENDBGPJOU-VVWQDTPRSA-N
XLogP4.08
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-hydroxy-1-pyridin-4-ylpropyl)acetamide
CID 70823397
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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide
CID 123298576
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
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-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
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-[phenyl(pyridin-4-yl)methyl]acetamide
CID 70823318
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 59574743
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoylamino]pyridazin-1-yl]acetic acid
CID 59574800
2-[5-ethylsulfanyl-6-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 143799908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](Nc2cnn(CC(=O)Nc3cccc(N(C)C)c3)c(=O)c2Cl)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 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?
The InChIKey is BGXNGENDBGPJOU-VVWQDTPRSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-14-18-9-15(24(18,2)3)10-19(14)28-20-12-26-30(23(32)22(20)25)13-21(31)27-16-7-6-8-17(11-16)29(4)5/h6-8,11-12,14-15,18-19,28H,9-10,13H2,1-5H3,(H,27,31)/t14-,15-,18+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.01 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59574524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).