(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one

C20H22N2O2 — CID 11396440

IUPAC(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cccc2c1C(=O)N1CCN(Cc3ccccc3)C[C@H]1C2
InChIInChI=1S/C20H22N2O2/c1-24-18-9-5-8-16-12-17-14-21(13-15-6-3-2-4-7-15)10-11-22(17)20(23)19(16)18/h2-9,17H,10-14H2,1H3/t17-/m1/s1
InChIKeyINVAVNDQXPWUKZ-QGZVFWFLSA-N
MW322.41 g/mol
LogP2.58
Rot. Bonds3

About (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one

(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (PubChem CID 11396440) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
PubChem CID11396440
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cccc2c1C(=O)N1CCN(Cc3ccccc3)C[C@H]1C2
InChIInChI=1S/C20H22N2O2/c1-24-18-9-5-8-16-12-17-14-21(13-15-6-3-2-4-7-15)10-11-22(17)20(23)19(16)18/h2-9,17H,10-14H2,1H3/t17-/m1/s1
InChIKeyINVAVNDQXPWUKZ-QGZVFWFLSA-N
XLogP2.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (CID 11396440) is (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one is COc1cccc2c1C(=O)N1CCN(Cc3ccccc3)C[C@H]1C2.
What is the InChIKey of (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is INVAVNDQXPWUKZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-18-9-5-8-16-12-17-14-21(13-15-6-3-2-4-7-15)10-11-22(17)20(23)19(16)18/h2-9,17H,10-14H2,1H3/t17-/m1/s1.
What are the key properties of (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
(11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 322.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-2-benzyl-7-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 11396440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).