methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate

C32H41N3O6 — CID 167353274

About methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate

methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate (PubChem CID 167353274) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate
• PubChem CID: 167353274
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate
• SMILES: CCOc1cc(C(=O)OC)c(C2CC2)cc1CN1CCC2(CC1)CN(c1ccc(CCCCNC=O)cc1)C(=O)O2
• InChI: InChI=1S/C32H41N3O6/c1-3-40-29-19-28(30(37)39-2)27(24-9-10-24)18-25(29)20-34-16-13-32(14-17-34)21-35(31(38)41-32)26-11-7-23(8-12-26)6-4-5-15-33-22-36/h7-8,11-12,18-19,22,24H,3-6,9-10,13-17,20-21H2,1-2H3,(H,33,36)
• InChIKey: NDWVGIPAELSGKC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate?

The IUPAC name of methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate (CID 167353274) is methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate?

The canonical SMILES for methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate is CCOc1cc(C(=O)OC)c(C2CC2)cc1CN1CCC2(CC1)CN(c1ccc(CCCCNC=O)cc1)C(=O)O2.

What is the InChIKey of methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate?

The InChIKey is NDWVGIPAELSGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-3-40-29-19-28(30(37)39-2)27(24-9-10-24)18-25(29)20-34-16-13-32(14-17-34)21-35(31(38)41-32)26-11-7-23(8-12-26)6-4-5-15-33-22-36/h7-8,11-12,18-19,22,24H,3-6,9-10,13-17,20-21H2,1-2H3,(H,33,36).

What are the key properties of methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate?

methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate has a molecular weight of 563.70 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyclopropyl-5-ethoxy-4-[[3-[4-(4-formamidobutyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate is sourced from PubChem (CID 167353274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).