4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C29H41BrN4O2 — CID 90989326

About 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-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-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 90989326) has the molecular formula C29H41BrN4O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-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-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
• PubChem CID: 90989326
• Molecular Formula: C29H41BrN4O2
• Molecular Weight: 557.58 g/mol
• Exact Mass: 556.24
• IUPAC Name: 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
• SMILES: CC(C)c1cc(CCC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)cc(C(C)C)n1
• InChI: InChI=1S/C29H41BrN4O2/c1-16(2)23-10-19(11-24(32-23)17(3)4)8-9-21(35)15-34-28(36)27(30)26(14-31-34)33-25-13-20-12-22(18(25)5)29(20,6)7/h10-11,14,16-18,20,22,25,33H,8-9,12-13,15H2,1-7H3/t18-,20+,22-,25-/m1/s1
• InChIKey: MVXPMNFVKDNTOZ-DPQLKAKJSA-N
• XLogP: 6.33
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-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-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 90989326) is 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-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-[2,6-di(propan-2-yl)-4-pyridinyl]-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-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is CC(C)c1cc(CCC(=O)Cn2ncc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)c(Br)c2=O)cc(C(C)C)n1.

What is the InChIKey of 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

The InChIKey is MVXPMNFVKDNTOZ-DPQLKAKJSA-N. The full InChI is InChI=1S/C29H41BrN4O2/c1-16(2)23-10-19(11-24(32-23)17(3)4)8-9-21(35)15-34-28(36)27(30)26(14-31-34)33-25-13-20-12-22(18(25)5)29(20,6)7/h10-11,14,16-18,20,22,25,33H,8-9,12-13,15H2,1-7H3/t18-,20+,22-,25-/m1/s1.

What are the key properties of 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-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-[2,6-di(propan-2-yl)-4-pyridinyl]-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 557.58 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-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 90989326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).