(3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C34H36N5O5+ — CID 169201279

About (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201279) has the molecular formula C34H36N5O5+ and a molecular weight of 594.69 g/mol. Its IUPAC name is (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201279
• Molecular Formula: C34H36N5O5+
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.27
• IUPAC Name: (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cccc(C5=C/[N+](=C\C6CCOC6)N=C5)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C34H35N5O5/c40-30-7-6-29(32(41)36-30)39-19-27-26(33(39)42)4-5-28-31(27)44-21-34(28)9-11-37(12-10-34)16-22-2-1-3-24(14-22)25-15-35-38(18-25)17-23-8-13-43-20-23/h1-5,14-15,17-18,23,29H,6-13,16,19-21H2/p+1/b38-17+/t23?,29-/m0/s1
• InChIKey: PIZAZNZPQZIFMJ-LPZITHNFSA-O
• XLogP: 2.83
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201279) is (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cccc(C5=C/[N+](=C\C6CCOC6)N=C5)c4)CC3)C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is PIZAZNZPQZIFMJ-LPZITHNFSA-O. The full InChI is InChI=1S/C34H35N5O5/c40-30-7-6-29(32(41)36-30)39-19-27-26(33(39)42)4-5-28-31(27)44-21-34(28)9-11-37(12-10-34)16-22-2-1-3-24(14-22)25-15-35-38(18-25)17-23-8-13-43-20-23/h1-5,14-15,17-18,23,29H,6-13,16,19-21H2/p+1/b38-17+/t23?,29-/m0/s1.

What are the key properties of (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 594.69 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-oxo-1'-[[3-[(1E)-1-(oxolan-3-ylmethylidene)pyrazol-1-ium-4-yl]phenyl]methyl]spiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).