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

C24H31ClN4O3 — CID 59574613

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-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Cl)c2=O)c1
InChIInChI=1S/C24H31ClN4O3/c1-14-18-9-16(24(18,2)3)10-19(14)28-20-12-27-29(23(31)22(20)25)13-21(30)26-11-15-6-5-7-17(8-15)32-4/h5-8,12,14,16,18-19,28H,9-11,13H2,1-4H3,(H,26,30)/t14-,16-,18+,19-/m1/s1
InChIKeyIFBBFCXYDZQEIL-SKWUIDRYSA-N
MW458.99 g/mol
LogP3.70
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-[(3-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide (PubChem CID 59574613) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 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-[(3-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide
PubChem CID59574613
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
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-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Cl)c2=O)c1
InChIInChI=1S/C24H31ClN4O3/c1-14-18-9-16(24(18,2)3)10-19(14)28-20-12-27-29(23(31)22(20)25)13-21(30)26-11-15-6-5-7-17(8-15)32-4/h5-8,12,14,16,18-19,28H,9-11,13H2,1-4H3,(H,26,30)/t14-,16-,18+,19-/m1/s1
InChIKeyIFBBFCXYDZQEIL-SKWUIDRYSA-N
XLogP3.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.70
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-methoxyphenyl)methyl]acetamide 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-(dimethylamino)phenyl]acetamide
CID 59574524
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
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-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-phenoxyacetamide
CID 89010454
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-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 59574488
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide
CID 70823327
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-(pyrazin-2-ylmethyl)acetamide
CID 70830878
4-bromo-2-(2-oxo-5-phenylpentyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574694
4-bromo-2-[4-(2-methoxyphenyl)-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91299471
4-chloro-5-[(3-methoxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114433908
4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 89185835

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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide (CID 59574613) 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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Cl)c2=O)c1.
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-methoxyphenyl)methyl]acetamide?
The InChIKey is IFBBFCXYDZQEIL-SKWUIDRYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-14-18-9-16(24(18,2)3)10-19(14)28-20-12-27-29(23(31)22(20)25)13-21(30)26-11-15-6-5-7-17(8-15)32-4/h5-8,12,14,16,18-19,28H,9-11,13H2,1-4H3,(H,26,30)/t14-,16-,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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide has a molecular weight of 458.99 g/mol, XLogP of 3.70, 7 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-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 59574613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).