benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

C30H37N3O5 — CID 166077984

About benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 166077984) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 166077984
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
• SMILES: COC(=O)c1ccc(N2CC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C2)cc1C=O
• InChI: InChI=1S/C30H37N3O5/c1-37-28(35)27-8-7-26(17-25(27)19-34)33-21-30(22-33)11-15-31(16-12-30)18-23-9-13-32(14-10-23)29(36)38-20-24-5-3-2-4-6-24/h2-8,17,19,23H,9-16,18,20-22H2,1H3
• InChIKey: VVWDUBJFHHANFL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (CID 166077984) is benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is COC(=O)c1ccc(N2CC3(CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C2)cc1C=O.

What is the InChIKey of benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is VVWDUBJFHHANFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-37-28(35)27-8-7-26(17-25(27)19-34)33-21-30(22-33)11-15-31(16-12-30)18-23-9-13-32(14-10-23)29(36)38-20-24-5-3-2-4-6-24/h2-8,17,19,23H,9-16,18,20-22H2,1H3.

What are the key properties of benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166077984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).