(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C11H14N4O3 — CID 131924611

IUPAC(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C11H14N4O3/c16-7-2-9-10(17)14-8(11(18)15(9)4-7)1-6-3-12-5-13-6/h3,5,7-9,16H,1-2,4H2,(H,12,13)(H,14,17)/t7-,8+,9+/m1/s1
InChIKeyWFCNKGMQDLGMRZ-VGMNWLOBSA-N
MW250.26 g/mol
LogP-1.59
Rot. Bonds2

About (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 131924611) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID131924611
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C11H14N4O3/c16-7-2-9-10(17)14-8(11(18)15(9)4-7)1-6-3-12-5-13-6/h3,5,7-9,16H,1-2,4H2,(H,12,13)(H,14,17)/t7-,8+,9+/m1/s1
InChIKeyWFCNKGMQDLGMRZ-VGMNWLOBSA-N
XLogP-1.59
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852340
(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916
naphthalen-1-yl (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56851934
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462034
(5R)-3-cyclohexyl-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120613
3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide
CID 101079896
(5R)-3-(4-chlorophenyl)-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120611
(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 146032896
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792654
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 131924611) is (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@@H]12.
What is the InChIKey of (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is WFCNKGMQDLGMRZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H14N4O3/c16-7-2-9-10(17)14-8(11(18)15(9)4-7)1-6-3-12-5-13-6/h3,5,7-9,16H,1-2,4H2,(H,12,13)(H,14,17)/t7-,8+,9+/m1/s1.
What are the key properties of (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 250.26 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-7-hydroxy-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 131924611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).