(11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one

C22H20N2O5 — CID 146683258

IUPAC(11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cc([C@H]2c3ccccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C22H20N2O5/c1-13(25)23-7-8-24-17(11-23)20(15-5-3-4-6-16(15)22(24)26)14-9-18(27-2)21-19(10-14)28-12-29-21/h3-10,17,20H,11-12H2,1-2H3/t17-,20+/m1/s1
InChIKeyXXMYEEZJCBJUQK-XLIONFOSSA-N
MW392.41 g/mol
LogP2.71
Rot. Bonds2

About (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one

(11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one (PubChem CID 146683258) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name(11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one
PubChem CID146683258
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1cc([C@H]2c3ccccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIInChI=1S/C22H20N2O5/c1-13(25)23-7-8-24-17(11-23)20(15-5-3-4-6-16(15)22(24)26)14-9-18(27-2)21-19(10-14)28-12-29-21/h3-10,17,20H,11-12H2,1-2H3/t17-,20+/m1/s1
InChIKeyXXMYEEZJCBJUQK-XLIONFOSSA-N
XLogP2.71
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one (CID 146683258) is (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one is COc1cc([C@H]2c3ccccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2.
What is the InChIKey of (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is XXMYEEZJCBJUQK-XLIONFOSSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13(25)23-7-8-24-17(11-23)20(15-5-3-4-6-16(15)22(24)26)14-9-18(27-2)21-19(10-14)28-12-29-21/h3-10,17,20H,11-12H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
(11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 392.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 146683258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).