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

C23H31ClN6O3 — CID 59574799

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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide
SMILESCOc1nnccc1C(C)NC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Cl)c1=O
InChIInChI=1S/C23H31ClN6O3/c1-12-16-8-14(23(16,3)4)9-17(12)28-18-10-26-30(22(32)20(18)24)11-19(31)27-13(2)15-6-7-25-29-21(15)33-5/h6-7,10,12-14,16-17,28H,8-9,11H2,1-5H3,(H,27,31)/t12-,13?,14-,16+,17-/m1/s1
InChIKeyBMDUNZCXILDGOJ-XSKKGZJDSA-N
MW474.99 g/mol
LogP3.06
Rot. Bonds7

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-[1-(3-methoxypyridazin-4-yl)ethyl]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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide (PubChem CID 59574799) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 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-[1-(3-methoxypyridazin-4-yl)ethyl]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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide
PubChem CID59574799
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide
SMILESCOc1nnccc1C(C)NC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Cl)c1=O
InChIInChI=1S/C23H31ClN6O3/c1-12-16-8-14(23(16,3)4)9-17(12)28-18-10-26-30(22(32)20(18)24)11-19(31)27-13(2)15-6-7-25-29-21(15)33-5/h6-7,10,12-14,16-17,28H,8-9,11H2,1-5H3,(H,27,31)/t12-,13?,14-,16+,17-/m1/s1
InChIKeyBMDUNZCXILDGOJ-XSKKGZJDSA-N
XLogP3.06
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide with MolForge

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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-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-[3-(dimethylamino)phenyl]acetamide
CID 59574524
3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid
CID 150675809
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-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 59574820
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-[[(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-[[(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-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 70830937
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

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-[1-(3-methoxypyridazin-4-yl)ethyl]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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide (CID 59574799) 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-[1-(3-methoxypyridazin-4-yl)ethyl]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-[1-(3-methoxypyridazin-4-yl)ethyl]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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide is COc1nnccc1C(C)NC(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Cl)c1=O.
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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide?
The InChIKey is BMDUNZCXILDGOJ-XSKKGZJDSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-12-16-8-14(23(16,3)4)9-17(12)28-18-10-26-30(22(32)20(18)24)11-19(31)27-13(2)15-6-7-25-29-21(15)33-5/h6-7,10,12-14,16-17,28H,8-9,11H2,1-5H3,(H,27,31)/t12-,13?,14-,16+,17-/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-[1-(3-methoxypyridazin-4-yl)ethyl]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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide has a molecular weight of 474.99 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide is sourced from PubChem (CID 59574799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).