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

C29H36N6O3 — CID 91934567

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

2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine (PubChem CID 91934567) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine
• PubChem CID: 91934567
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine
• SMILES: NC(N)=NCCCc1[nH]c(=O)n([C@H](Cc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O
• InChI: InChI=1S/C29H36N6O3/c30-27(31)32-16-6-11-23-25(36)35(28(38)33-23)24(19-20-7-2-1-3-8-20)26(37)34-17-14-29(15-18-34)13-12-21-9-4-5-10-22(21)29/h1-5,7-10,24,36H,6,11-19H2,(H,33,38)(H4,30,31,32)/t24-/m1/s1
• InChIKey: SBJUJMWAROQRQA-XMMPIXPASA-N
• XLogP: 2.38
• TPSA: 142.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.38
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-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine?

The IUPAC name of 2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine (CID 91934567) is 2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine.

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

The canonical SMILES for 2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine is NC(N)=NCCCc1[nH]c(=O)n([C@H](Cc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)c1O.

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

The InChIKey is SBJUJMWAROQRQA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36N6O3/c30-27(31)32-16-6-11-23-25(36)35(28(38)33-23)24(19-20-7-2-1-3-8-20)26(37)34-17-14-29(15-18-34)13-12-21-9-4-5-10-22(21)29/h1-5,7-10,24,36H,6,11-19H2,(H,33,38)(H4,30,31,32)/t24-/m1/s1.

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

2-[3-[4-hydroxy-2-oxo-3-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine has a molecular weight of 516.65 g/mol, XLogP of 2.38, 8 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-[(2R)-1-oxo-3-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]-1H-imidazol-5-yl]propyl]guanidine is sourced from PubChem (CID 91934567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).