4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate

C25H34N4O6S — CID 146217104

IUPAC4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate
SMILESCCn1nc(CCCCOC(=O)c2ccc(S(=O)(=O)NC)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H34N4O6S/c1-3-29-22-20(16-25(17-27-23(22)30)11-14-34-15-12-25)21(28-29)6-4-5-13-35-24(31)18-7-9-19(10-8-18)36(32,33)26-2/h7-10,26H,3-6,11-17H2,1-2H3,(H,27,30)
InChIKeyFNSSNLXUMZKWAS-UHFFFAOYSA-N
MW518.64 g/mol
LogP2.07
Rot. Bonds9

About 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate

4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate (PubChem CID 146217104) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate
PubChem CID146217104
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Name4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate
SMILESCCn1nc(CCCCOC(=O)c2ccc(S(=O)(=O)NC)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C25H34N4O6S/c1-3-29-22-20(16-25(17-27-23(22)30)11-14-34-15-12-25)21(28-29)6-4-5-13-35-24(31)18-7-9-19(10-8-18)36(32,33)26-2/h7-10,26H,3-6,11-17H2,1-2H3,(H,27,30)
InChIKeyFNSSNLXUMZKWAS-UHFFFAOYSA-N
XLogP2.07
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate?
The IUPAC name of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate (CID 146217104) is 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate?
The canonical SMILES for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate is CCn1nc(CCCCOC(=O)c2ccc(S(=O)(=O)NC)cc2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate?
The InChIKey is FNSSNLXUMZKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-3-29-22-20(16-25(17-27-23(22)30)11-14-34-15-12-25)21(28-29)6-4-5-13-35-24(31)18-7-9-19(10-8-18)36(32,33)26-2/h7-10,26H,3-6,11-17H2,1-2H3,(H,27,30).
What are the key properties of 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate?
4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate has a molecular weight of 518.64 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)butyl 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 146217104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).