6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine

C16H26N2 — CID 167220023

IUPAC6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine
SMILESC=CC1=C(/C(C)=C\C)N2CCN(C)CC2CCC1
InChIInChI=1S/C16H26N2/c1-5-13(3)16-14(6-2)8-7-9-15-12-17(4)10-11-18(15)16/h5-6,15H,2,7-12H2,1,3-4H3/b13-5-
InChIKeyXSHRBMKNHQYLJY-ACAGNQJTSA-N
MW246.40 g/mol
LogP3.19
Rot. Bonds2

About 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine

6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine (PubChem CID 167220023) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine.

Molecular Properties

Compound Name6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine
PubChem CID167220023
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine
SMILESC=CC1=C(/C(C)=C\C)N2CCN(C)CC2CCC1
InChIInChI=1S/C16H26N2/c1-5-13(3)16-14(6-2)8-7-9-15-12-17(4)10-11-18(15)16/h5-6,15H,2,7-12H2,1,3-4H3/b13-5-
InChIKeyXSHRBMKNHQYLJY-ACAGNQJTSA-N
XLogP3.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-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 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine?
The IUPAC name of 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine (CID 167220023) is 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine.
What is the SMILES notation for 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine?
The canonical SMILES for 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine is C=CC1=C(/C(C)=C\C)N2CCN(C)CC2CCC1.
What is the InChIKey of 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine?
The InChIKey is XSHRBMKNHQYLJY-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H26N2/c1-5-13(3)16-14(6-2)8-7-9-15-12-17(4)10-11-18(15)16/h5-6,15H,2,7-12H2,1,3-4H3/b13-5-.
What are the key properties of 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine?
6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine has a molecular weight of 246.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-but-2-en-2-yl]-7-ethenyl-2-methyl-3,4,8,9,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine is sourced from PubChem (CID 167220023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).