(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H22N2O3 — CID 155565792

IUPAC(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C21H22N2O3/c24-20-19-7-4-12-23(19)21(25)18(22-20)13-15-8-10-17(11-9-15)26-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,22,24)/t18-,19-/m0/s1
InChIKeyCWHDSDUTKGKQSY-OALUTQOASA-N
MW350.42 g/mol
LogP2.30
Rot. Bonds5

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

(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 155565792) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID155565792
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C21H22N2O3/c24-20-19-7-4-12-23(19)21(25)18(22-20)13-15-8-10-17(11-9-15)26-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,22,24)/t18-,19-/m0/s1
InChIKeyCWHDSDUTKGKQSY-OALUTQOASA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-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,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
(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)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(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
(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone
CID 101352496
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
(3S,9S,16S)-13-benzyl-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone
CID 53390607
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(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 (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 155565792) is (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is CWHDSDUTKGKQSY-OALUTQOASA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-19-7-4-12-23(19)21(25)18(22-20)13-15-8-10-17(11-9-15)26-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 350.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[(4-phenylmethoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 155565792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).