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

C26H34N4O5 — CID 135122459

IUPAC3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(dimethylcarbamoyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C26H34N4O5/c1-4-30-22-20(16-26(17-27-23(22)31)10-13-34-14-11-26)21(28-30)9-6-12-35-25(33)19-8-5-7-18(15-19)24(32)29(2)3/h5,7-8,15H,4,6,9-14,16-17H2,1-3H3,(H,27,31)
InChIKeyLBKIRNNVTRRXBM-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.48
Rot. Bonds7

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

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(dimethylcarbamoyl)benzoate (PubChem CID 135122459) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)benzoate
PubChem CID135122459
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(dimethylcarbamoyl)benzoate
SMILESCCn1nc(CCCOC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C26H34N4O5/c1-4-30-22-20(16-26(17-27-23(22)31)10-13-34-14-11-26)21(28-30)9-6-12-35-25(33)19-8-5-7-18(15-19)24(32)29(2)3/h5,7-8,15H,4,6,9-14,16-17H2,1-3H3,(H,27,31)
InChIKeyLBKIRNNVTRRXBM-UHFFFAOYSA-N
XLogP2.48
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.48
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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)benzoate (CID 135122459) is 3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)benzoate is CCn1nc(CCCOC(=O)c2cccc(C(=O)N(C)C)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-(dimethylcarbamoyl)benzoate?
The InChIKey is LBKIRNNVTRRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-4-30-22-20(16-26(17-27-23(22)31)10-13-34-14-11-26)21(28-30)9-6-12-35-25(33)19-8-5-7-18(15-19)24(32)29(2)3/h5,7-8,15H,4,6,9-14,16-17H2,1-3H3,(H,27,31).
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-(dimethylcarbamoyl)benzoate?
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(dimethylcarbamoyl)benzoate has a molecular weight of 482.58 g/mol, XLogP of 2.48, 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-(dimethylcarbamoyl)benzoate is sourced from PubChem (CID 135122459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).