2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine

C30H38N6O3 — CID 91934571

About 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine

2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine (PubChem CID 91934571) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine
• PubChem CID: 91934571
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine
• SMILES: NC(N)=NCCCc1[nH]c(=O)n(C(CCc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O
• InChI: InChI=1S/C30H38N6O3/c31-28(32)33-18-6-11-24-26(37)36(29(39)34-24)25(13-12-21-7-2-1-3-8-21)27(38)35-19-16-30(17-20-35)15-14-22-9-4-5-10-23(22)30/h1-5,7-10,25,37H,6,11-20H2,(H,34,39)(H4,31,32,33)
• InChIKey: WGDFSIVCQJLQOD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 142.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine?

The IUPAC name of 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine (CID 91934571) is 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine is NC(N)=NCCCc1[nH]c(=O)n(C(CCc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O.

What is the InChIKey of 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine?

The InChIKey is WGDFSIVCQJLQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c31-28(32)33-18-6-11-24-26(37)36(29(39)34-24)25(13-12-21-7-2-1-3-8-21)27(38)35-19-16-30(17-20-35)15-14-22-9-4-5-10-23(22)30/h1-5,7-10,25,37H,6,11-20H2,(H,34,39)(H4,31,32,33).

What are the key properties of 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine?

2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine has a molecular weight of 530.67 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-hydroxy-2-oxo-3-(1-oxo-4-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutan-2-yl)-1H-imidazol-5-yl]propyl]guanidine is sourced from PubChem (CID 91934571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).