[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone

C17H20N4OS — CID 124916102

IUPAC[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@H]2CN(Cc3ccsc3)C[C@H]2C1
InChIInChI=1S/C17H20N4OS/c22-17(16-7-18-3-4-19-16)21-5-1-14-9-20(10-15(14)11-21)8-13-2-6-23-12-13/h2-4,6-7,12,14-15H,1,5,8-11H2/t14-,15-/m0/s1
InChIKeyDIMKGYOKTGHYFN-GJZGRUSLSA-N
MW328.44 g/mol
LogP2.13
Rot. Bonds3

About [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone

[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone (PubChem CID 124916102) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
PubChem CID124916102
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@H]2CN(Cc3ccsc3)C[C@H]2C1
InChIInChI=1S/C17H20N4OS/c22-17(16-7-18-3-4-19-16)21-5-1-14-9-20(10-15(14)11-21)8-13-2-6-23-12-13/h2-4,6-7,12,14-15H,1,5,8-11H2/t14-,15-/m0/s1
InChIKeyDIMKGYOKTGHYFN-GJZGRUSLSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 97377247
[(3aS,7aR)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124816905
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
CID 131689115
N-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 134161550
[(3aR,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155824836
N-[(3R,4R)-4-hydroxy-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133362
[(3aR,6aS)-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97377072
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylcyclobutyl)methanone
CID 131689109
[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
CID 124794311
[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
[(3aR,6aS)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457905

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone (CID 124916102) is [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CC[C@H]2CN(Cc3ccsc3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is DIMKGYOKTGHYFN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20N4OS/c22-17(16-7-18-3-4-19-16)21-5-1-14-9-20(10-15(14)11-21)8-13-2-6-23-12-13/h2-4,6-7,12,14-15H,1,5,8-11H2/t14-,15-/m0/s1.
What are the key properties of [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 328.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 124916102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).