[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone

C17H19N3OS — CID 97376927

IUPAC[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1
InChIInChI=1S/C17H19N3OS/c21-17(16-5-3-7-22-16)20-10-13-8-19(9-14(13)11-20)12-15-4-1-2-6-18-15/h1-7,13-14H,8-12H2/t13-,14-/m1/s1
InChIKeyCAUOMKYEGRQVSW-ZIAGYGMSSA-N
MW313.43 g/mol
LogP2.35
Rot. Bonds3

About [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone

[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone (PubChem CID 97376927) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
PubChem CID97376927
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1
InChIInChI=1S/C17H19N3OS/c21-17(16-5-3-7-22-16)20-10-13-8-19(9-14(13)11-20)12-15-4-1-2-6-18-15/h1-7,13-14H,8-12H2/t13-,14-/m1/s1
InChIKeyCAUOMKYEGRQVSW-ZIAGYGMSSA-N
XLogP2.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3aS,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376926
[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97453141
[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 131646546
furan-2-yl-[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131639426
(3aR,6aS)-N,N-dimethyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97376937
[(5R)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-2-ylmethanone
CID 97370418
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 51087555
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(3S)-oxolan-3-yl]methanone
CID 97362548
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(thiophen-2-yl)methanone
CID 66212768
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171696584

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone (CID 97376927) is [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The InChIKey is CAUOMKYEGRQVSW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(16-5-3-7-22-16)20-10-13-8-19(9-14(13)11-20)12-15-4-1-2-6-18-15/h1-7,13-14H,8-12H2/t13-,14-/m1/s1.
What are the key properties of [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone has a molecular weight of 313.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97376927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).