3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C19H26N4 — CID 3960673

IUPAC3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESc1ccc(CN2CCCCC2c2[nH]nc3c2CCCCN3)cc1
InChIInChI=1S/C19H26N4/c1-2-8-15(9-3-1)14-23-13-7-5-11-17(23)18-16-10-4-6-12-20-19(16)22-21-18/h1-3,8-9,17H,4-7,10-14H2,(H2,20,21,22)
InChIKeyJXYOHKMBZJSCOP-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.89
Rot. Bonds3

About 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 3960673) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID3960673
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESc1ccc(CN2CCCCC2c2[nH]nc3c2CCCCN3)cc1
InChIInChI=1S/C19H26N4/c1-2-8-15(9-3-1)14-23-13-7-5-11-17(23)18-16-10-4-6-12-20-19(16)22-21-18/h1-3,8-9,17H,4-7,10-14H2,(H2,20,21,22)
InChIKeyJXYOHKMBZJSCOP-UHFFFAOYSA-N
XLogP3.89
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine with MolForge

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Related Compounds

3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4213852
3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4693184
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039
3-(1-benzylpiperidin-2-yl)-1-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3613335
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
4-[(2R)-1-benzylpiperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136682160
4-[(2S)-1-benzylpiperidin-2-yl]-2-methylpyrimidine
CID 95839904
1-[3-(1-benzylpiperidin-2-yl)-2-pyridinyl]piperazine
CID 102541676
4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653959
2-[(2R)-1-benzylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 124978577
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
3-(1-benzylpiperidin-2-yl)-1-(2,5-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3552578

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 3960673) is 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is c1ccc(CN2CCCCC2c2[nH]nc3c2CCCCN3)cc1.
What is the InChIKey of 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is JXYOHKMBZJSCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-2-8-15(9-3-1)14-23-13-7-5-11-17(23)18-16-10-4-6-12-20-19(16)22-21-18/h1-3,8-9,17H,4-7,10-14H2,(H2,20,21,22).
What are the key properties of 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 310.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 3960673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).