(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C22H32N2O3 — CID 10474447

IUPAC(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)(C)c1cc(C[C@H]2NC(=O)[C@@H]3CCCN3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32N2O3/c1-21(2,3)14-10-13(11-15(18(14)25)22(4,5)6)12-16-20(27)24-9-7-8-17(24)19(26)23-16/h10-11,16-17,25H,7-9,12H2,1-6H3,(H,23,26)/t16-,17+/m1/s1
InChIKeyOZKSREFQWNJIIN-SJORKVTESA-N
MW372.51 g/mol
LogP3.02
Rot. Bonds2

About (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 10474447) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID10474447
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)(C)c1cc(C[C@H]2NC(=O)[C@@H]3CCCN3C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32N2O3/c1-21(2,3)14-10-13(11-15(18(14)25)22(4,5)6)12-16-20(27)24-9-7-8-17(24)19(26)23-16/h10-11,16-17,25H,7-9,12H2,1-6H3,(H,23,26)/t16-,17+/m1/s1
InChIKeyOZKSREFQWNJIIN-SJORKVTESA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
(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
5-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-N,2-dihydroxybenzeneamine oxide
CID 163138479
(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
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(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,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,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
3-(2-methylsulfinylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 163049501
(3R,6R,9R,12S,15R)-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-9,12-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 162934765
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 10474447) is (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)(C)c1cc(C[C@H]2NC(=O)[C@@H]3CCCN3C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OZKSREFQWNJIIN-SJORKVTESA-N. The full InChI is InChI=1S/C22H32N2O3/c1-21(2,3)14-10-13(11-15(18(14)25)22(4,5)6)12-16-20(27)24-9-7-8-17(24)19(26)23-16/h10-11,16-17,25H,7-9,12H2,1-6H3,(H,23,26)/t16-,17+/m1/s1.
What are the key properties of (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 10474447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).