[(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

C16H18ClN3O4 — CID 167987611

IUPAC[(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
SMILESCc1ncc(Cl)cc1CC(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H18ClN3O4/c1-9-10(5-11(17)7-18-9)6-14(21)24-8-12-16(23)20-4-2-3-13(20)15(22)19-12/h5,7,12-13H,2-4,6,8H2,1H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyCACOPJKVNRMAPT-STQMWFEESA-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-(5-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-(5-chloro-2-methyl-3-pyridinyl)acetate (PubChem CID 167987611) 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-(5-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-(5-chloro-2-methyl-3-pyridinyl)acetate
PubChem CID167987611
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-(5-chloro-2-methyl-3-pyridinyl)acetate
SMILESCc1ncc(Cl)cc1CC(=O)OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H18ClN3O4/c1-9-10(5-11(17)7-18-9)6-14(21)24-8-12-16(23)20-4-2-3-13(20)15(22)19-12/h5,7,12-13H,2-4,6,8H2,1H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyCACOPJKVNRMAPT-STQMWFEESA-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

Analyze [(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 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-(6-chloro-2-methyl-3-pyridinyl)acetate
CID 166249207
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
(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
(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
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
(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
benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate
CID 56595344
(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
3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea
CID 58843266

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-(5-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-(5-chloro-2-methyl-3-pyridinyl)acetate (CID 167987611) is [(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.
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-(5-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-(5-chloro-2-methyl-3-pyridinyl)acetate is Cc1ncc(Cl)cc1CC(=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-(5-chloro-2-methyl-3-pyridinyl)acetate?
The InChIKey is CACOPJKVNRMAPT-STQMWFEESA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9-10(5-11(17)7-18-9)6-14(21)24-8-12-16(23)20-4-2-3-13(20)15(22)19-12/h5,7,12-13H,2-4,6,8H2,1H3,(H,19,22)/t12-,13-/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-(5-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-(5-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-(5-chloro-2-methyl-3-pyridinyl)acetate is sourced from PubChem (CID 167987611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).