(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid

C21H20N2O5 — CID 23863736

IUPAC(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C21H20N2O5/c24-14-8-6-13(7-9-14)18-15(21(27)28)11-17-19(25)22-16(20(26)23(17)18)10-12-4-2-1-3-5-12/h1-9,15-18,24H,10-11H2,(H,22,25)(H,27,28)/t15-,16-,17-,18-/m0/s1
InChIKeyHIOAKNVSJMFVEP-XSLAGTTESA-N
MW380.40 g/mol
LogP1.48
Rot. Bonds4

About (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid

(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 23863736) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
PubChem CID23863736
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C21H20N2O5/c24-14-8-6-13(7-9-14)18-15(21(27)28)11-17-19(25)22-16(20(26)23(17)18)10-12-4-2-1-3-5-12/h1-9,15-18,24H,10-11H2,(H,22,25)(H,27,28)/t15-,16-,17-,18-/m0/s1
InChIKeyHIOAKNVSJMFVEP-XSLAGTTESA-N
XLogP1.48
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid
CID 23863740
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219
(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23834876
(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23806678
4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium
CID 23975059
3-benzyl-1-cyclopentyl-6-methylpiperazine-2,5-dione
CID 64958470
(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 101384309
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
5-benzyl-3-(2-bicyclo[2.2.1]heptanyl)-2-methylimidazolidin-4-one
CID 83267659

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid (CID 23863736) is (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid is O=C(O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1ccc(O)cc1.
What is the InChIKey of (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is HIOAKNVSJMFVEP-XSLAGTTESA-N. The full InChI is InChI=1S/C21H20N2O5/c24-14-8-6-13(7-9-14)18-15(21(27)28)11-17-19(25)22-16(20(26)23(17)18)10-12-4-2-1-3-5-12/h1-9,15-18,24H,10-11H2,(H,22,25)(H,27,28)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 23863736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).