6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene

C31H29BrN6O2 — CID 169220249

About 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene

6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene (PubChem CID 169220249) has the molecular formula C31H29BrN6O2 and a molecular weight of 597.52 g/mol. Its IUPAC name is 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene.

Molecular Properties

• Compound Name: 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene
• PubChem CID: 169220249
• Molecular Formula: C31H29BrN6O2
• Molecular Weight: 597.52 g/mol
• Exact Mass: 596.15
• IUPAC Name: 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene
• SMILES: C/C=C\C.N#Cc1ccc(N2CC3CC2CN3C(=O)c2cccc(Cc3n[nH]c(=O)c4ccc(Br)cc34)c2)nc1
• InChI: InChI=1S/C27H21BrN6O2.C4H8/c28-19-5-6-22-23(10-19)24(31-32-26(22)35)9-16-2-1-3-18(8-16)27(36)34-15-20-11-21(34)14-33(20)25-7-4-17(12-29)13-30-25;1-3-4-2/h1-8,10,13,20-21H,9,11,14-15H2,(H,32,35);3-4H,1-2H3/b;4-3-
• InChIKey: RLYNSGCJFKSLBP-QGAMPUOQSA-N
• XLogP: 5.23
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene?

The IUPAC name of 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene (CID 169220249) is 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene.

What is the SMILES notation for 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene?

The canonical SMILES for 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene is C/C=C\C.N#Cc1ccc(N2CC3CC2CN3C(=O)c2cccc(Cc3n[nH]c(=O)c4ccc(Br)cc34)c2)nc1.

What is the InChIKey of 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene?

The InChIKey is RLYNSGCJFKSLBP-QGAMPUOQSA-N. The full InChI is InChI=1S/C27H21BrN6O2.C4H8/c28-19-5-6-22-23(10-19)24(31-32-26(22)35)9-16-2-1-3-18(8-16)27(36)34-15-20-11-21(34)14-33(20)25-7-4-17(12-29)13-30-25;1-3-4-2/h1-8,10,13,20-21H,9,11,14-15H2,(H,32,35);3-4H,1-2H3/b;4-3-.

What are the key properties of 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene?

6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene has a molecular weight of 597.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile;(Z)-but-2-ene is sourced from PubChem (CID 169220249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).