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

C30H40N4O6 — CID 146216819

IUPAC[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate
SMILESCCn1nc(CC(C)(C)COC(=O)c2cccc(C(=O)N3CCOCC3)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C30H40N4O6/c1-4-34-25-23(17-30(19-31-26(25)35)8-12-38-13-9-30)24(32-34)18-29(2,3)20-40-28(37)22-7-5-6-21(16-22)27(36)33-10-14-39-15-11-33/h5-7,16H,4,8-15,17-20H2,1-3H3,(H,31,35)
InChIKeyHIPAWNXQUCJFBH-UHFFFAOYSA-N
MW552.67 g/mol
LogP2.88
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-(morpholine-4-carbonyl)benzoate

[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate (PubChem CID 146216819) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 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-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)benzoate
PubChem CID146216819
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
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-(morpholine-4-carbonyl)benzoate
SMILESCCn1nc(CC(C)(C)COC(=O)c2cccc(C(=O)N3CCOCC3)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C30H40N4O6/c1-4-34-25-23(17-30(19-31-26(25)35)8-12-38-13-9-30)24(32-34)18-29(2,3)20-40-28(37)22-7-5-6-21(16-22)27(36)33-10-14-39-15-11-33/h5-7,16H,4,8-15,17-20H2,1-3H3,(H,31,35)
InChIKeyHIPAWNXQUCJFBH-UHFFFAOYSA-N
XLogP2.88
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate (CID 146216819) is [3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 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)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate is CCn1nc(CC(C)(C)COC(=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)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate?
The InChIKey is HIPAWNXQUCJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-4-34-25-23(17-30(19-31-26(25)35)8-12-38-13-9-30)24(32-34)18-29(2,3)20-40-28(37)22-7-5-6-21(16-22)27(36)33-10-14-39-15-11-33/h5-7,16H,4,8-15,17-20H2,1-3H3,(H,31,35).
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-(morpholine-4-carbonyl)benzoate?
[3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate has a molecular weight of 552.67 g/mol, XLogP of 2.88, 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)-2,2-dimethylpropyl] 3-(morpholine-4-carbonyl)benzoate is sourced from PubChem (CID 146216819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).