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

C28H36N4O6 — CID 146216868

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(C(=O)N3CCOCC3)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C28H36N4O6/c1-2-32-24-22(18-28(19-29-25(24)33)8-13-36-14-9-28)23(30-32)7-4-12-38-27(35)21-6-3-5-20(17-21)26(34)31-10-15-37-16-11-31/h3,5-6,17H,2,4,7-16,18-19H2,1H3,(H,29,33)
InChIKeyVPJUSRNQRDTYOD-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.25
Rot. Bonds7

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate (PubChem CID 146216868) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 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-(morpholine-4-carbonyl)benzoate.

Molecular Properties

Compound Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate
PubChem CID146216868
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(C(=O)N3CCOCC3)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C28H36N4O6/c1-2-32-24-22(18-28(19-29-25(24)33)8-13-36-14-9-28)23(30-32)7-4-12-38-27(35)21-6-3-5-20(17-21)26(34)31-10-15-37-16-11-31/h3,5-6,17H,2,4,7-16,18-19H2,1H3,(H,29,33)
InChIKeyVPJUSRNQRDTYOD-UHFFFAOYSA-N
XLogP2.25
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate with MolForge

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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-(morpholine-4-carbonyl)benzoate?
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-(morpholine-4-carbonyl)benzoate (CID 146216868) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate.
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-(morpholine-4-carbonyl)benzoate?
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-(morpholine-4-carbonyl)benzoate is CCn1nc(CCCOC(=O)c2cccc(C(=O)N3CCOCC3)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-(morpholine-4-carbonyl)benzoate?
The InChIKey is VPJUSRNQRDTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-2-32-24-22(18-28(19-29-25(24)33)8-13-36-14-9-28)23(30-32)7-4-12-38-27(35)21-6-3-5-20(17-21)26(34)31-10-15-37-16-11-31/h3,5-6,17H,2,4,7-16,18-19H2,1H3,(H,29,33).
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-(morpholine-4-carbonyl)benzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(morpholine-4-carbonyl)benzoate has a molecular weight of 524.62 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(morpholine-4-carbonyl)benzoate is sourced from PubChem (CID 146216868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).