7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

C20H22N2O2 — CID 134149355

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESc1cc(Cc2ccc3c(c2)OCO3)c2c(c1)N1CCNCC1CC2
InChIInChI=1S/C20H22N2O2/c1-2-15(10-14-4-7-19-20(11-14)24-13-23-19)17-6-5-16-12-21-8-9-22(16)18(17)3-1/h1-4,7,11,16,21H,5-6,8-10,12-13H2
InChIKeyMYUNZXXMZICHEZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.73
Rot. Bonds2

About 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (PubChem CID 134149355) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
PubChem CID134149355
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESc1cc(Cc2ccc3c(c2)OCO3)c2c(c1)N1CCNCC1CC2
InChIInChI=1S/C20H22N2O2/c1-2-15(10-14-4-7-19-20(11-14)24-13-23-19)17-6-5-16-12-21-8-9-22(16)18(17)3-1/h1-4,7,11,16,21H,5-6,8-10,12-13H2
InChIKeyMYUNZXXMZICHEZ-UHFFFAOYSA-N
XLogP2.73
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (CID 134149355) is 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is c1cc(Cc2ccc3c(c2)OCO3)c2c(c1)N1CCNCC1CC2.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The InChIKey is MYUNZXXMZICHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-15(10-14-4-7-19-20(11-14)24-13-23-19)17-6-5-16-12-21-8-9-22(16)18(17)3-1/h1-4,7,11,16,21H,5-6,8-10,12-13H2.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline has a molecular weight of 322.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is sourced from PubChem (CID 134149355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).