(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H21N5O3 — CID 124799770

IUPAC(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)C[C@H]2N1C(C)=O
InChIInChI=1S/C16H21N5O3/c1-9-5-19-12(6-18-9)16(24)20-7-11-4-13(15(23)17-3)21(10(2)22)14(11)8-20/h5-6,11,13-14H,4,7-8H2,1-3H3,(H,17,23)/t11-,13-,14+/m0/s1
InChIKeyJJXXVEUHESQPMD-FPMFFAJLSA-N
MW331.38 g/mol
LogP-0.41
Rot. Bonds2

About (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 124799770) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID124799770
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)C[C@H]2N1C(C)=O
InChIInChI=1S/C16H21N5O3/c1-9-5-19-12(6-18-9)16(24)20-7-11-4-13(15(23)17-3)21(10(2)22)14(11)8-20/h5-6,11,13-14H,4,7-8H2,1-3H3,(H,17,23)/t11-,13-,14+/m0/s1
InChIKeyJJXXVEUHESQPMD-FPMFFAJLSA-N
XLogP-0.41
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3aR,6aR)-N,1-dimethyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97362554
(2R,3aR,6aR)-1-acetyl-5-(3,5-dimethylbenzoyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458109
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
(3,5-dimethylpiperidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42910146
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97413232
N,4-dimethyl-1-(5-methylpyrazine-2-carbonyl)piperazine-2-carboxamide
CID 110086409
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97377160
(3,5-dimethylpiperazin-1-yl)-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119564341
(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124893459
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 63264092
(2R,3aS,6aS)-5-(2,5-dimethylfuran-3-carbonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386942
(2S,3aS,6aS)-N,1-dimethyl-5-(pyridine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377308

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 124799770) is (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)C[C@H]2N1C(C)=O.
What is the InChIKey of (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is JJXXVEUHESQPMD-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9-5-19-12(6-18-9)16(24)20-7-11-4-13(15(23)17-3)21(10(2)22)14(11)8-20/h5-6,11,13-14H,4,7-8H2,1-3H3,(H,17,23)/t11-,13-,14+/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 331.38 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-acetyl-N-methyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 124799770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).