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

C23H30N4O6S — CID 151867165

IUPAC3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate
SMILESCCc1nn(CCCOC(=O)c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H30N4O6S/c1-2-18-20-19(14-23(15-25-21(20)28)8-12-32-13-9-23)27(26-18)10-3-11-33-22(29)16-4-6-17(7-5-16)34(24,30)31/h4-7H,2-3,8-15H2,1H3,(H,25,28)(H2,24,30,31)
InChIKeySLXLYJDTNSEKKF-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.42
Rot. Bonds7

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

3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate (PubChem CID 151867165) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate.

Molecular Properties

Compound Name3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate
PubChem CID151867165
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate
SMILESCCc1nn(CCCOC(=O)c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C23H30N4O6S/c1-2-18-20-19(14-23(15-25-21(20)28)8-12-32-13-9-23)27(26-18)10-3-11-33-22(29)16-4-6-17(7-5-16)34(24,30)31/h4-7H,2-3,8-15H2,1H3,(H,25,28)(H2,24,30,31)
InChIKeySLXLYJDTNSEKKF-UHFFFAOYSA-N
XLogP1.42
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.42
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 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate?
The IUPAC name of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate (CID 151867165) is 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate.
What is the SMILES notation for 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate?
The canonical SMILES for 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate is CCc1nn(CCCOC(=O)c2ccc(S(N)(=O)=O)cc2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate?
The InChIKey is SLXLYJDTNSEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-2-18-20-19(14-23(15-25-21(20)28)8-12-32-13-9-23)27(26-18)10-3-11-33-22(29)16-4-6-17(7-5-16)34(24,30)31/h4-7H,2-3,8-15H2,1H3,(H,25,28)(H2,24,30,31).
What are the key properties of 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate?
3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate has a molecular weight of 490.58 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl 4-sulfamoylbenzoate is sourced from PubChem (CID 151867165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).