2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C19H28N2O — CID 46855998

IUPAC2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCN1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C19H28N2O/c1-2-3-4-5-8-12-20-14-18-17-10-7-6-9-16(17)11-13-21(18)19(22)15-20/h6-7,9-10,18H,2-5,8,11-15H2,1H3
InChIKeyNELJXMDSMDXKJV-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.40
Rot. Bonds6

About 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46855998) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46855998
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESCCCCCCCN1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C19H28N2O/c1-2-3-4-5-8-12-20-14-18-17-10-7-6-9-16(17)11-13-21(18)19(22)15-20/h6-7,9-10,18H,2-5,8,11-15H2,1H3
InChIKeyNELJXMDSMDXKJV-UHFFFAOYSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46855998) is 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is CCCCCCCN1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is NELJXMDSMDXKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-2-3-4-5-8-12-20-14-18-17-10-7-6-9-16(17)11-13-21(18)19(22)15-20/h6-7,9-10,18H,2-5,8,11-15H2,1H3.
What are the key properties of 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 300.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46855998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).