8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

C13H18N2O — CID 68803474

IUPAC8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESCOc1ccc2c(c1)CCC1CNCCN21
InChIInChI=1S/C13H18N2O/c1-16-12-4-5-13-10(8-12)2-3-11-9-14-6-7-15(11)13/h4-5,8,11,14H,2-3,6-7,9H2,1H3
InChIKeyTYHGDKRDHDPVOC-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.42
Rot. Bonds1

About 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (PubChem CID 68803474) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.

Molecular Properties

Compound Name8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
PubChem CID68803474
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESCOc1ccc2c(c1)CCC1CNCCN21
InChIInChI=1S/C13H18N2O/c1-16-12-4-5-13-10(8-12)2-3-11-9-14-6-7-15(11)13/h4-5,8,11,14H,2-3,6-7,9H2,1H3
InChIKeyTYHGDKRDHDPVOC-UHFFFAOYSA-N
XLogP1.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The IUPAC name of 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (CID 68803474) is 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.
What is the SMILES notation for 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The canonical SMILES for 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is COc1ccc2c(c1)CCC1CNCCN21.
What is the InChIKey of 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The InChIKey is TYHGDKRDHDPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-16-12-4-5-13-10(8-12)2-3-11-9-14-6-7-15(11)13/h4-5,8,11,14H,2-3,6-7,9H2,1H3.
What are the key properties of 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline has a molecular weight of 218.30 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is sourced from PubChem (CID 68803474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).