[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate

C16H18ClN3O4 — CID 166249207

IUPAC[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate
SMILESCc1nc(Cl)ccc1CC(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H18ClN3O4/c1-9-10(4-5-13(17)18-9)7-14(21)24-8-11-16(23)20-6-2-3-12(20)15(22)19-11/h4-5,11-12H,2-3,6-8H2,1H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyZQIFPDDWRXMQCS-RYUDHWBXSA-N
MW351.79 g/mol
LogP0.62
Rot. Bonds4

About [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate

[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate (PubChem CID 166249207) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate.

Molecular Properties

Compound Name[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate
PubChem CID166249207
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate
SMILESCc1nc(Cl)ccc1CC(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H18ClN3O4/c1-9-10(4-5-13(17)18-9)7-14(21)24-8-11-16(23)20-6-2-3-12(20)15(22)19-11/h4-5,11-12H,2-3,6-8H2,1H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyZQIFPDDWRXMQCS-RYUDHWBXSA-N
XLogP0.62
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate with MolForge

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Related Compounds

[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(5-chloro-2-methyl-3-pyridinyl)acetate
CID 167987611
bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
CID 122482361
(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
(6-chloro-2-methyl-3-pyridinyl)methyl carbamate
CID 87556011
(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,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,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(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
(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 71717885
3-(2-methylsulfinylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 163049501
3-(4-hydroxyphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 162864462
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

Frequently Asked Questions

What is the IUPAC name of [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate?
The IUPAC name of [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate (CID 166249207) is [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate.
What is the SMILES notation for [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate?
The canonical SMILES for [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate is Cc1nc(Cl)ccc1CC(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate?
The InChIKey is ZQIFPDDWRXMQCS-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9-10(4-5-13(17)18-9)7-14(21)24-8-11-16(23)20-6-2-3-12(20)15(22)19-11/h4-5,11-12H,2-3,6-8H2,1H3,(H,19,22)/t11-,12-/m0/s1.
What are the key properties of [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate?
[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate has a molecular weight of 351.79 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-(6-chloro-2-methyl-3-pyridinyl)acetate is sourced from PubChem (CID 166249207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).