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

C27H36N4O5 — CID 146217096

IUPAC[(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate
SMILESCCn1nc(C[C@@H](C)COC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C27H36N4O5/c1-5-31-23-21(15-27(17-28-24(23)32)9-11-35-12-10-27)22(29-31)13-18(2)16-36-26(34)20-8-6-7-19(14-20)25(33)30(3)4/h6-8,14,18H,5,9-13,15-17H2,1-4H3,(H,28,32)/t18-/m1/s1
InChIKeyWOULOBGNIKSVEG-GOSISDBHSA-N
MW496.61 g/mol
LogP2.72
Rot. Bonds7

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

[(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate (PubChem CID 146217096) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate
PubChem CID146217096
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name[(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate
SMILESCCn1nc(C[C@@H](C)COC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C27H36N4O5/c1-5-31-23-21(15-27(17-28-24(23)32)9-11-35-12-10-27)22(29-31)13-18(2)16-36-26(34)20-8-6-7-19(14-20)25(33)30(3)4/h6-8,14,18H,5,9-13,15-17H2,1-4H3,(H,28,32)/t18-/m1/s1
InChIKeyWOULOBGNIKSVEG-GOSISDBHSA-N
XLogP2.72
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate?
The IUPAC name of [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate (CID 146217096) is [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate.
What is the SMILES notation for [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate?
The canonical SMILES for [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate is CCn1nc(C[C@@H](C)COC(=O)c2cccc(C(=O)N(C)C)c2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate?
The InChIKey is WOULOBGNIKSVEG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-5-31-23-21(15-27(17-28-24(23)32)9-11-35-12-10-27)22(29-31)13-18(2)16-36-26(34)20-8-6-7-19(14-20)25(33)30(3)4/h6-8,14,18H,5,9-13,15-17H2,1-4H3,(H,28,32)/t18-/m1/s1.
What are the key properties of [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate?
[(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate has a molecular weight of 496.61 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)-2-methylpropyl] 3-(dimethylcarbamoyl)benzoate is sourced from PubChem (CID 146217096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).