(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H20N2O2 — CID 102263386

IUPAC(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCN1C(=O)[C@@H]2CCCCN2C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-17-14(11-12-7-3-2-4-8-12)16(20)18-10-6-5-9-13(18)15(17)19/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyINOSHZKWJOAWTG-KBPBESRZSA-N
MW272.35 g/mol
LogP1.45
Rot. Bonds2

About (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 102263386) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID102263386
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCN1C(=O)[C@@H]2CCCCN2C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-17-14(11-12-7-3-2-4-8-12)16(20)18-10-6-5-9-13(18)15(17)19/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyINOSHZKWJOAWTG-KBPBESRZSA-N
XLogP1.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
(3S,6S,9S,12S,15S,18S,21S,24R)-3,15-dibenzyl-7,9,13,19,21-pentamethyl-6,12,18-tris(2-methylpropyl)-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[22.4.0]octacosane-2,5,8,11,14,17,20,23-octone
CID 24939542
(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 71591638
(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2R)-butan-2-yl]-10-methyl-3,4,10,13,19,22,25,26-octazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 56665481
(7S,9aR)-7-benzyl-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852078
(7S,9aR)-7-benzyl-2-[(3,4-dimethylphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857340
(3S,6S,9S,12S,15S,18S,21S,24S)-21-benzyl-7,13,16,18,22-pentamethyl-6,12-bis(2-methylpropyl)-3,9,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 164627299
(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
6-benzyl-3-methyl-4-oxa-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
CID 21015002
tert-butyl 2-[(3S,6R,9S,18S,21R)-6,15-dibenzyl-3-butan-2-yl-16-methyl-2,5,8,14,17,20-hexaoxo-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosan-18-yl]acetate
CID 10010569
(7S,9aR)-7-benzyl-2-(3,5-dichlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858597
(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126462033

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 102263386) is (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is CN1C(=O)[C@@H]2CCCCN2C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is INOSHZKWJOAWTG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-17-14(11-12-7-3-2-4-8-12)16(20)18-10-6-5-9-13(18)15(17)19/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 272.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-benzyl-2-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 102263386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).