[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate

C28H38N4O5 — CID 146216844

IUPAC[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate
SMILESCCn1nc(CC(C)(C)COC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C28H38N4O5/c1-6-32-23-21(15-28(17-29-24(23)33)10-12-36-13-11-28)22(30-32)16-27(2,3)18-37-26(35)20-9-7-8-19(14-20)25(34)31(4)5/h7-9,14H,6,10-13,15-18H2,1-5H3,(H,29,33)
InChIKeyRGJULIMOJNATSV-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.11
Rot. Bonds7

About [3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate

[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate (PubChem CID 146216844) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 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)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate.

Molecular Properties

Compound Name[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate
PubChem CID146216844
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate
SMILESCCn1nc(CC(C)(C)COC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C28H38N4O5/c1-6-32-23-21(15-28(17-29-24(23)33)10-12-36-13-11-28)22(30-32)16-27(2,3)18-37-26(35)20-9-7-8-19(14-20)25(34)31(4)5/h7-9,14H,6,10-13,15-18H2,1-5H3,(H,29,33)
InChIKeyRGJULIMOJNATSV-UHFFFAOYSA-N
XLogP3.11
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)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)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate (CID 146216844) is [3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate is CCn1nc(CC(C)(C)COC(=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)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate?
The InChIKey is RGJULIMOJNATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-6-32-23-21(15-28(17-29-24(23)33)10-12-36-13-11-28)22(30-32)16-27(2,3)18-37-26(35)20-9-7-8-19(14-20)25(34)31(4)5/h7-9,14H,6,10-13,15-18H2,1-5H3,(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)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate?
[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate has a molecular weight of 510.64 g/mol, XLogP of 3.11, 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)-2,2-dimethylpropyl] 3-(dimethylcarbamoyl)benzoate is sourced from PubChem (CID 146216844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).