3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C25H32N4 — CID 59939413

IUPAC3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(C3CCN(CCCc4nnc5n4CCCCC5)CC3)cccc2c1
InChIInChI=1S/C25H32N4/c1-2-12-24-26-27-25(29(24)17-5-1)13-7-16-28-18-14-21(15-19-28)23-11-6-9-20-8-3-4-10-22(20)23/h3-4,6,8-11,21H,1-2,5,7,12-19H2
InChIKeyFCCUORFLJCRWDO-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.97
Rot. Bonds5

About 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59939413) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59939413
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2c(C3CCN(CCCc4nnc5n4CCCCC5)CC3)cccc2c1
InChIInChI=1S/C25H32N4/c1-2-12-24-26-27-25(29(24)17-5-1)13-7-16-28-18-14-21(15-19-28)23-11-6-9-20-8-3-4-10-22(20)23/h3-4,6,8-11,21H,1-2,5,7,12-19H2
InChIKeyFCCUORFLJCRWDO-UHFFFAOYSA-N
XLogP4.97
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59939413) is 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2c(C3CCN(CCCc4nnc5n4CCCCC5)CC3)cccc2c1.
What is the InChIKey of 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is FCCUORFLJCRWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-2-12-24-26-27-25(29(24)17-5-1)13-7-16-28-18-14-21(15-19-28)23-11-6-9-20-8-3-4-10-22(20)23/h3-4,6,8-11,21H,1-2,5,7,12-19H2.
What are the key properties of 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 388.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59939413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).