2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline

C12H16N2 — CID 69381566

IUPAC2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline
SMILESC1=CCC2CN3CCNCC3=CC2=C1
InChIInChI=1S/C12H16N2/c1-2-4-11-9-14-6-5-13-8-12(14)7-10(11)3-1/h1-3,7,11,13H,4-6,8-9H2
InChIKeyRCNCDMXFKPNPLQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.29
Rot. Bonds

About 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline

2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline (PubChem CID 69381566) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline.

Molecular Properties

Compound Name2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline
PubChem CID69381566
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline
SMILESC1=CCC2CN3CCNCC3=CC2=C1
InChIInChI=1S/C12H16N2/c1-2-4-11-9-14-6-5-13-8-12(14)7-10(11)3-1/h1-3,7,11,13H,4-6,8-9H2
InChIKeyRCNCDMXFKPNPLQ-UHFFFAOYSA-N
XLogP1.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline?
The IUPAC name of 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline (CID 69381566) is 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline.
What is the SMILES notation for 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline?
The canonical SMILES for 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline is C1=CCC2CN3CCNCC3=CC2=C1.
What is the InChIKey of 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline?
The InChIKey is RCNCDMXFKPNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-11-9-14-6-5-13-8-12(14)7-10(11)3-1/h1-3,7,11,13H,4-6,8-9H2.
What are the key properties of 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline?
2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline has a molecular weight of 188.27 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,6a,7-hexahydro-1H-pyrazino[1,2-b]isoquinoline is sourced from PubChem (CID 69381566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).