(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione

C19H18N2O2 — CID 11781738

IUPAC(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]12
InChIInChI=1S/C19H18N2O2/c22-18-17-11-14-8-4-5-9-15(14)12-21(17)19(23)16(20-18)10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,20,22)/t16-,17+/m1/s1
InChIKeyXMSLHSOEYLLGDT-SJORKVTESA-N
MW306.37 g/mol
LogP1.68
Rot. Bonds2

About (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione

(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione (PubChem CID 11781738) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione.

Molecular Properties

Compound Name(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
PubChem CID11781738
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]12
InChIInChI=1S/C19H18N2O2/c22-18-17-11-14-8-4-5-9-15(14)12-21(17)19(23)16(20-18)10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,20,22)/t16-,17+/m1/s1
InChIKeyXMSLHSOEYLLGDT-SJORKVTESA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
CID 101353219
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
(2-chlorophenyl)methyl N-[4-[(3S,6S,9R,20S,23S,26R)-6,23-dibenzyl-20-[4-[(2-chlorophenyl)methoxycarbonylamino]butyl]-2,5,8,19,22,25-hexaoxo-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaen-3-yl]butyl]carbamate
CID 101353225
2-[(3S,6S,12R,18S,21S,24S,27S)-18,27-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-21-methyl-2,5,11,17,20,23,26,29-octaoxo-1,4,10,16,19,22,25,28-octazapentacyclo[28.8.0.06,10.012,16.032,37]octatriaconta-32,34,36-trien-24-yl]acetamide
CID 122178153
(3R,5S,9S,12S,15R,18S,21S)-5-amino-9-(4-aminobutyl)-15-benzyl-12,18-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-triene-2,8,11,14,17,20-hexone
CID 53356132
(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 155565792
3-benzyl-1-cyclobutylpiperazine-2,5-dione
CID 64969345
(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 162811030
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 58726048

Frequently Asked Questions

What is the IUPAC name of (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The IUPAC name of (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione (CID 11781738) is (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione.
What is the SMILES notation for (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The canonical SMILES for (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione is O=C1N[C@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]12.
What is the InChIKey of (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
The InChIKey is XMSLHSOEYLLGDT-SJORKVTESA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-17-11-14-8-4-5-9-15(14)12-21(17)19(23)16(20-18)10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,20,22)/t16-,17+/m1/s1.
What are the key properties of (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione?
(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione has a molecular weight of 306.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione is sourced from PubChem (CID 11781738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).