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

C25H32BrN3O2 — CID 59574694

IUPAC4-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
SMILESC[C@H]1[C@H](Nc2cnn(CC(=O)CCCc3ccccc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H32BrN3O2/c1-16-20-12-18(25(20,2)3)13-21(16)28-22-14-27-29(24(31)23(22)26)15-19(30)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,16,18,20-21,28H,7,10-13,15H2,1-3H3/t16-,18-,20+,21-/m1/s1
InChIKeyFHNDMWPPDIVACK-FRTACKCFSA-N
MW486.45 g/mol
LogP5.08
Rot. Bonds8

About 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

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 (PubChem CID 59574694) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID59574694
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name4-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
SMILESC[C@H]1[C@H](Nc2cnn(CC(=O)CCCc3ccccc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H32BrN3O2/c1-16-20-12-18(25(20,2)3)13-21(16)28-22-14-27-29(24(31)23(22)26)15-19(30)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,16,18,20-21,28H,7,10-13,15H2,1-3H3/t16-,18-,20+,21-/m1/s1
InChIKeyFHNDMWPPDIVACK-FRTACKCFSA-N
XLogP5.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 59574135
4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574672
4-bromo-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574711
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
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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 59574829
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-[1-(4-fluorophenyl)ethyl]acetamide
CID 70823329
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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 70823334
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-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 70823335
4-bromo-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 70823443
4-bromo-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 70823444
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-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 70830865
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,3,4,4,5-pentamethylcyclohexyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 89562767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](Nc2cnn(CC(=O)CCCc3ccccc3)c(=O)c2Br)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 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?
The InChIKey is FHNDMWPPDIVACK-FRTACKCFSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-16-20-12-18(25(20,2)3)13-21(16)28-22-14-27-29(24(31)23(22)26)15-19(30)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14,16,18,20-21,28H,7,10-13,15H2,1-3H3/t16-,18-,20+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.45 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59574694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).