N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

C32H44N8O3S — CID 123806896

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 123806896) has the molecular formula C32H44N8O3S and a molecular weight of 620.82 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
• PubChem CID: 123806896
• Molecular Formula: C32H44N8O3S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.33
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
• SMILES: NCCCN(CCCN)Cc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)NC5CN6CCC5CC6)cc4)NC3NC2=O)cc1
• InChI: InChI=1S/C32H44N8O3S/c33-13-1-15-38(16-2-14-34)20-23-3-7-27(8-4-23)40-21-26-19-29(35-31(26)36-32(40)41)24-5-9-28(10-6-24)44(42,43)37-30-22-39-17-11-25(30)12-18-39/h3-10,19,21,25,30-31,35,37H,1-2,11-18,20,22,33-34H2,(H,36,41)
• InChIKey: XZXPTYRNIOKUQS-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 149.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 123806896) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is NCCCN(CCCN)Cc1ccc(N2C=C3C=C(c4ccc(S(=O)(=O)NC5CN6CCC5CC6)cc4)NC3NC2=O)cc1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The InChIKey is XZXPTYRNIOKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O3S/c33-13-1-15-38(16-2-14-34)20-23-3-7-27(8-4-23)40-21-26-19-29(35-31(26)36-32(40)41)24-5-9-28(10-6-24)44(42,43)37-30-22-39-17-11-25(30)12-18-39/h3-10,19,21,25,30-31,35,37H,1-2,11-18,20,22,33-34H2,(H,36,41).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 620.82 g/mol, XLogP of 1.94, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 123806896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).