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

C24H36BrN3O2 — CID 91411266

About 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

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 (PubChem CID 91411266) has the molecular formula C24H36BrN3O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91411266
• Molecular Formula: C24H36BrN3O2
• Molecular Weight: 478.48 g/mol
• Exact Mass: 477.20
• IUPAC Name: 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
• SMILES: C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCC3CCCCC3)c(=O)c1Br)C2(C)C
• InChI: InChI=1S/C24H36BrN3O2/c1-15-19-11-17(24(19,2)3)12-20(15)27-21-13-26-28(23(30)22(21)25)14-18(29)10-9-16-7-5-4-6-8-16/h13,15-17,19-20,27H,4-12,14H2,1-3H3/t15-,17+,19-,20-/m1/s1
• InChIKey: RWCPWAGDMARQSO-MCYKXBRJSA-N
• XLogP: 5.42
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)CCC3CCCCC3)c(=O)c1Br)C2(C)C.

What is the InChIKey of 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?

The InChIKey is RWCPWAGDMARQSO-MCYKXBRJSA-N. The full InChI is InChI=1S/C24H36BrN3O2/c1-15-19-11-17(24(19,2)3)12-20(15)27-21-13-26-28(23(30)22(21)25)14-18(29)10-9-16-7-5-4-6-8-16/h13,15-17,19-20,27H,4-12,14H2,1-3H3/t15-,17+,19-,20-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 478.48 g/mol, XLogP of 5.42, 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-cyclohexyl-2-oxobutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 91411266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).