N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide

C58H61FN8O6 — CID 166555860

About N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide

N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide (PubChem CID 166555860) has the molecular formula C58H61FN8O6 and a molecular weight of 985.17 g/mol. Its IUPAC name is N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide
• PubChem CID: 166555860
• Molecular Formula: C58H61FN8O6
• Molecular Weight: 985.17 g/mol
• Exact Mass: 984.47
• IUPAC Name: N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCCCCC(=O)NCCOc5ncccc5C=C5c6ccccc6-c6ccc(F)cc65)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C58H61FN8O6/c1-39(41-13-6-5-7-14-41)33-52(70)66-30-26-58(72,27-31-66)37-67-38-63-53-54(57(67)71)64-65(2)55(53)42-22-20-40(21-23-42)36-62-51(69)19-9-4-3-8-18-50(68)60-29-32-73-56-43(15-12-28-61-56)34-48-46-17-11-10-16-45(46)47-25-24-44(59)35-49(47)48/h5-7,10-17,20-25,28,34-35,38-39,72H,3-4,8-9,18-19,26-27,29-33,36-37H2,1-2H3,(H,60,68)(H,62,69)/t39-/m1/s1
• InChIKey: KJEIQAGBBGWLRX-LDLOPFEMSA-N
• XLogP: 8.60
• TPSA: 173.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.17
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide?

The IUPAC name of N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide (CID 166555860) is N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide.

What is the SMILES notation for N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide?

The canonical SMILES for N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCCCCCC(=O)NCCOc5ncccc5C=C5c6ccccc6-c6ccc(F)cc65)cc4)n(C)nc3c2=O)CC1)c1ccccc1.

What is the InChIKey of N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide?

The InChIKey is KJEIQAGBBGWLRX-LDLOPFEMSA-N. The full InChI is InChI=1S/C58H61FN8O6/c1-39(41-13-6-5-7-14-41)33-52(70)66-30-26-58(72,27-31-66)37-67-38-63-53-54(57(67)71)64-65(2)55(53)42-22-20-40(21-23-42)36-62-51(69)19-9-4-3-8-18-50(68)60-29-32-73-56-43(15-12-28-61-56)34-48-46-17-11-10-16-45(46)47-25-24-44(59)35-49(47)48/h5-7,10-17,20-25,28,34-35,38-39,72H,3-4,8-9,18-19,26-27,29-33,36-37H2,1-2H3,(H,60,68)(H,62,69)/t39-/m1/s1.

What are the key properties of N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide?

N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide has a molecular weight of 985.17 g/mol, XLogP of 8.60, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[(2-fluorofluoren-9-ylidene)methyl]-2-pyridinyl]oxy]ethyl]-N'-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 166555860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).