2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one

C14H26N2O — CID 20705165

IUPAC2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
SMILESCCN1C(C)C(=O)N2C(C)CCCCC2C1C
InChIInChI=1S/C14H26N2O/c1-5-15-11(3)13-9-7-6-8-10(2)16(13)14(17)12(15)4/h10-13H,5-9H2,1-4H3
InChIKeyYMDPCKSUYAYVIN-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.26
Rot. Bonds1

About 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one

2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one (PubChem CID 20705165) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
PubChem CID20705165
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one
SMILESCCN1C(C)C(=O)N2C(C)CCCCC2C1C
InChIInChI=1S/C14H26N2O/c1-5-15-11(3)13-9-7-6-8-10(2)16(13)14(17)12(15)4/h10-13H,5-9H2,1-4H3
InChIKeyYMDPCKSUYAYVIN-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one 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 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
The IUPAC name of 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one (CID 20705165) is 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one.
What is the SMILES notation for 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
The canonical SMILES for 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one is CCN1C(C)C(=O)N2C(C)CCCCC2C1C.
What is the InChIKey of 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
The InChIKey is YMDPCKSUYAYVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-5-15-11(3)13-9-7-6-8-10(2)16(13)14(17)12(15)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one?
2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one has a molecular weight of 238.37 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,6-trimethyl-1,3,6,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-4-one is sourced from PubChem (CID 20705165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).