2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione

C49H52F2N8O6 — CID 146616188

About 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione

2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione (PubChem CID 146616188) has the molecular formula C49H52F2N8O6 and a molecular weight of 887.00 g/mol. Its IUPAC name is 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione.

Molecular Properties

• Compound Name: 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione
• PubChem CID: 146616188
• Molecular Formula: C49H52F2N8O6
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.40
• IUPAC Name: 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione
• SMILES: CC(O)(C#CCOc1ccc(N2CC3(CCC(=O)NC3=O)CC2=O)cc1)CCCN1CCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)CC1
• InChI: InChI=1S/C49H52F2N8O6/c1-48(63,15-4-22-65-37-9-7-35(8-10-37)58-32-49(27-45(58)61)16-11-44(60)55-47(49)62)14-3-17-56-18-12-36(13-19-56)59-30-34(28-53-59)43-29-52-42-6-2-5-38(46(42)54-43)33-25-40(50)39(41(51)26-33)31-57-20-23-64-24-21-57/h2,5-10,25-26,28-30,36,63H,3,11-14,16-24,27,31-32H2,1H3,(H,55,60,62)
• InChIKey: GNSUIJOWGLDGFM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 155.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione?

The IUPAC name of 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione (CID 146616188) is 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione.

What is the SMILES notation for 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione?

The canonical SMILES for 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione is CC(O)(C#CCOc1ccc(N2CC3(CCC(=O)NC3=O)CC2=O)cc1)CCCN1CCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)CC1.

What is the InChIKey of 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione?

The InChIKey is GNSUIJOWGLDGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N8O6/c1-48(63,15-4-22-65-37-9-7-35(8-10-37)58-32-49(27-45(58)61)16-11-44(60)55-47(49)62)14-3-17-56-18-12-36(13-19-56)59-30-34(28-53-59)43-29-52-42-6-2-5-38(46(42)54-43)33-25-40(50)39(41(51)26-33)31-57-20-23-64-24-21-57/h2,5-10,25-26,28-30,36,63H,3,11-14,16-24,27,31-32H2,1H3,(H,55,60,62).

What are the key properties of 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione?

2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione has a molecular weight of 887.00 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]phenyl]-2,7-diazaspiro[4.5]decane-3,6,8-trione is sourced from PubChem (CID 146616188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).