4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C22H28BrN3O2S — CID 90943587

IUPAC4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCc3cccs3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C22H28BrN3O2S/c1-13-17-9-14(22(17,2)3)10-18(13)25-19-11-24-26(21(28)20(19)23)12-15(27)6-7-16-5-4-8-29-16/h4-5,8,11,13-14,17-18,25H,6-7,9-10,12H2,1-3H3/t13-,14+,17-,18-/m1/s1
InChIKeyNKTDSUOFRKAMES-LTCOOKNTSA-N
MW478.46 g/mol
LogP4.75
Rot. Bonds7

About 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 90943587) has the molecular formula C22H28BrN3O2S and a molecular weight of 478.46 g/mol. Its IUPAC name is 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID90943587
Molecular FormulaC22H28BrN3O2S
Molecular Weight478.46 g/mol
Exact Mass477.11
IUPAC Name4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCc3cccs3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C22H28BrN3O2S/c1-13-17-9-14(22(17,2)3)10-18(13)25-19-11-24-26(21(28)20(19)23)12-15(27)6-7-16-5-4-8-29-16/h4-5,8,11,13-14,17-18,25H,6-7,9-10,12H2,1-3H3/t13-,14+,17-,18-/m1/s1
InChIKeyNKTDSUOFRKAMES-LTCOOKNTSA-N
XLogP4.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-2-(2-oxo-4-pyridin-4-ylbutyl)-5-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574203
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-(5-methylpyrazin-2-yl)-2-oxobutyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574456
4-bromo-2-(3-cyclopropyl-2-oxopropyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91551230
4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574760
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
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-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoylamino]pyridazin-1-yl]acetic acid
CID 59574800
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
3-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574768
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 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 90943587) is 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCc3cccs3)c(=O)c1Br)C2(C)C.
What is the InChIKey of 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is NKTDSUOFRKAMES-LTCOOKNTSA-N. The full InChI is InChI=1S/C22H28BrN3O2S/c1-13-17-9-14(22(17,2)3)10-18(13)25-19-11-24-26(21(28)20(19)23)12-15(27)6-7-16-5-4-8-29-16/h4-5,8,11,13-14,17-18,25H,6-7,9-10,12H2,1-3H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 478.46 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-oxo-4-thiophen-2-ylbutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 90943587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).