(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

C19H18N2O2 — CID 905966

IUPAC(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c22-18-13-20(11-14-6-2-1-3-7-14)19(23)17-10-15-8-4-5-9-16(15)12-21(17)18/h1-9,17H,10-13H2/t17-/m0/s1
InChIKeyDUAZXOXUWBRAIA-KRWDZBQOSA-N
MW306.37 g/mol
LogP1.98
Rot. Bonds2

About (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione

(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 905966) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID905966
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C19H18N2O2/c22-18-13-20(11-14-6-2-1-3-7-14)19(23)17-10-15-8-4-5-9-16(15)12-21(17)18/h1-9,17H,10-13H2/t17-/m0/s1
InChIKeyDUAZXOXUWBRAIA-KRWDZBQOSA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione with MolForge

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Related Compounds

2-[(2-methoxyphenyl)methyl]-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 3828179
(11aS)-2-(2-piperidin-1-ylethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 102184667
(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6953778
2-[(4-iodophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79938253
2-benzyl-3-phenyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 4640936
(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 11781738
2,8-dibenzyl-6-methyl-3,6,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4,7-trione
CID 85064927
2-[(3-methylphenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929408
7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 44827800
2-[(2-chlorophenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3775560
(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 101131885
3-benzhydryl-1,4-dibenzylpiperazine-2,5-dione;dihydrochloride
CID 22674529

Frequently Asked Questions

What is the IUPAC name of (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione (CID 905966) is (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is O=C1[C@@H]2Cc3ccccc3CN2C(=O)CN1Cc1ccccc1.
What is the InChIKey of (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is DUAZXOXUWBRAIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-13-20(11-14-6-2-1-3-7-14)19(23)17-10-15-8-4-5-9-16(15)12-21(17)18/h1-9,17H,10-13H2/t17-/m0/s1.
What are the key properties of (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione?
(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 306.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 905966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).