1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one

C58H67F2N10O2+ — CID 123178288

About 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one

1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one (PubChem CID 123178288) has the molecular formula C58H67F2N10O2+ and a molecular weight of 974.24 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 123178288
• Molecular Formula: C58H67F2N10O2+
• Molecular Weight: 974.24 g/mol
• Exact Mass: 973.54
• IUPAC Name: 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one
• SMILES: CC(Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCNC5)CC4)c4ccccc43)c(F)c2)c[n+]1C)N1CCC(N2CCC3(C2)C(=O)N(Cc2ccc(-c4cnn(C)c4)cc2F)c2ccccc23)CC1
• InChI: InChI=1S/C58H67F2N10O2/c1-40(65-24-18-47(19-25-65)67-28-22-58(39-67)50-11-5-7-13-54(50)70(56(58)72)38-43-16-14-41(29-51(43)59)45-31-62-63(2)34-45)33-68-36-46(35-64(68)3)42-15-17-44(52(60)30-42)37-69-53-12-6-4-10-49(53)57(55(69)71)20-26-66(27-21-57)48-9-8-23-61-32-48/h4-7,10-17,29-31,34-36,40,47-48,61H,8-9,18-28,32-33,37-39H2,1-3H3/q+1
• InChIKey: GXOXETISVWUAPN-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 89.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.24
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one (CID 123178288) is 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one is CC(Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCNC5)CC4)c4ccccc43)c(F)c2)c[n+]1C)N1CCC(N2CCC3(C2)C(=O)N(Cc2ccc(-c4cnn(C)c4)cc2F)c2ccccc23)CC1.

What is the InChIKey of 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one?

The InChIKey is GXOXETISVWUAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67F2N10O2/c1-40(65-24-18-47(19-25-65)67-28-22-58(39-67)50-11-5-7-13-54(50)70(56(58)72)38-43-16-14-41(29-51(43)59)45-31-62-63(2)34-45)33-68-36-46(35-64(68)3)42-15-17-44(52(60)30-42)37-69-53-12-6-4-10-49(53)57(55(69)71)20-26-66(27-21-57)48-9-8-23-61-32-48/h4-7,10-17,29-31,34-36,40,47-48,61H,8-9,18-28,32-33,37-39H2,1-3H3/q+1.

What are the key properties of 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one?

1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one has a molecular weight of 974.24 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-4-[1-[2-[4-[1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]piperidin-1-yl]propyl]-2-methylpyrazol-2-ium-4-yl]phenyl]methyl]-1'-piperidin-3-ylspiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 123178288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).