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

C23H31BrN4O — CID 59574438

IUPAC4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@H]1[C@H](Nc2cnn(CCCCc3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H31BrN4O/c1-15-18-12-17(23(18,2)3)13-19(15)27-20-14-26-28(22(29)21(20)24)11-5-4-6-16-7-9-25-10-8-16/h7-10,14-15,17-19,27H,4-6,11-13H2,1-3H3/t15-,17-,18+,19-/m1/s1
InChIKeyZGIFYKWRXVFYLU-OQIJWPOYSA-N
MW459.43 g/mol
LogP4.91
Rot. Bonds7

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

4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 59574438) has the molecular formula C23H31BrN4O and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID59574438
Molecular FormulaC23H31BrN4O
Molecular Weight459.43 g/mol
Exact Mass458.17
IUPAC Name4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@H]1[C@H](Nc2cnn(CCCCc3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H31BrN4O/c1-15-18-12-17(23(18,2)3)13-19(15)27-20-14-26-28(22(29)21(20)24)11-5-4-6-16-7-9-25-10-8-16/h7-10,14-15,17-19,27H,4-6,11-13H2,1-3H3/t15-,17-,18+,19-/m1/s1
InChIKeyZGIFYKWRXVFYLU-OQIJWPOYSA-N
XLogP4.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-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
N-[2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]ethyl]pyridine-4-carboxamide
CID 59574443
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
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]amino]pyridazin-1-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 59574488
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
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
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
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
4-bromo-2-(4-cyclohexyl-2-oxobutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91411266

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 59574438) is 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@H]1[C@H](Nc2cnn(CCCCc3ccncc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is ZGIFYKWRXVFYLU-OQIJWPOYSA-N. The full InChI is InChI=1S/C23H31BrN4O/c1-15-18-12-17(23(18,2)3)13-19(15)27-20-14-26-28(22(29)21(20)24)11-5-4-6-16-7-9-25-10-8-16/h7-10,14-15,17-19,27H,4-6,11-13H2,1-3H3/t15-,17-,18+,19-/m1/s1.
What are the key properties of 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 459.43 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-pyridin-4-ylbutyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 59574438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).