4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C26H32BrN3O2 — CID 91445579

About 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 91445579) has the molecular formula C26H32BrN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-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-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
• PubChem CID: 91445579
• Molecular Formula: C26H32BrN3O2
• Molecular Weight: 498.47 g/mol
• Exact Mass: 497.17
• IUPAC Name: 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-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)CC3CCc4ccccc43)c(=O)c1Br)C2(C)C
• InChI: InChI=1S/C26H32BrN3O2/c1-15-21-11-18(26(21,2)3)12-22(15)29-23-13-28-30(25(32)24(23)27)14-19(31)10-17-9-8-16-6-4-5-7-20(16)17/h4-7,13,15,17-18,21-22,29H,8-12,14H2,1-3H3/t15-,17?,18+,21-,22-/m1/s1
• InChIKey: NGURNJYTDTVAOJ-PEMQPZBYSA-N
• XLogP: 5.18
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-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-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 91445579) is 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-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-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-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-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-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)CC3CCc4ccccc43)c(=O)c1Br)C2(C)C.

What is the InChIKey of 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

The InChIKey is NGURNJYTDTVAOJ-PEMQPZBYSA-N. The full InChI is InChI=1S/C26H32BrN3O2/c1-15-21-11-18(26(21,2)3)12-22(15)29-23-13-28-30(25(32)24(23)27)14-19(31)10-17-9-8-16-6-4-5-7-20(16)17/h4-7,13,15,17-18,21-22,29H,8-12,14H2,1-3H3/t15-,17?,18+,21-,22-/m1/s1.

What are the key properties of 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?

4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 498.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[3-(2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 91445579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).