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

C24H31N3O5 — CID 146216847

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(OC)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H31N3O5/c1-3-27-21-19(15-24(16-25-22(21)28)9-12-31-13-10-24)20(26-27)8-5-11-32-23(29)17-6-4-7-18(14-17)30-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3,(H,25,28)
InChIKeyLOANWBZQSKCRHI-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.78
Rot. Bonds7

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate (PubChem CID 146216847) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate
PubChem CID146216847
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(OC)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H31N3O5/c1-3-27-21-19(15-24(16-25-22(21)28)9-12-31-13-10-24)20(26-27)8-5-11-32-23(29)17-6-4-7-18(14-17)30-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3,(H,25,28)
InChIKeyLOANWBZQSKCRHI-UHFFFAOYSA-N
XLogP2.78
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate?
The IUPAC name of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate (CID 146216847) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate.
What is the SMILES notation for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate?
The canonical SMILES for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate is CCn1nc(CCCOC(=O)c2cccc(OC)c2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate?
The InChIKey is LOANWBZQSKCRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-3-27-21-19(15-24(16-25-22(21)28)9-12-31-13-10-24)20(26-27)8-5-11-32-23(29)17-6-4-7-18(14-17)30-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3,(H,25,28).
What are the key properties of 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate has a molecular weight of 441.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-methoxybenzoate is sourced from PubChem (CID 146216847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).