[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone

C18H21N3O2S — CID 97453141

IUPAC[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
SMILESCOc1ncccc1CN1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1
InChIInChI=1S/C18H21N3O2S/c1-23-17-13(4-2-6-19-17)8-20-9-14-11-21(12-15(14)10-20)18(22)16-5-3-7-24-16/h2-7,14-15H,8-12H2,1H3/t14-,15+
InChIKeyULZPSXXQCUNSPW-GASCZTMLSA-N
MW343.45 g/mol
LogP2.36
Rot. Bonds4

About [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone

[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone (PubChem CID 97453141) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
PubChem CID97453141
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
SMILESCOc1ncccc1CN1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1
InChIInChI=1S/C18H21N3O2S/c1-23-17-13(4-2-6-19-17)8-20-9-14-11-21(12-15(14)10-20)18(22)16-5-3-7-24-16/h2-7,14-15H,8-12H2,1H3/t14-,15+
InChIKeyULZPSXXQCUNSPW-GASCZTMLSA-N
XLogP2.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376927
[(3aS,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376926
[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 131646546
(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97457922
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
1-[6-[(2-methoxy-3-pyridinyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 175831150
methyl 3-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]propanoate
CID 115537166
methyl 3-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]propanoate
CID 22678299
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(thiophen-2-yl)methanone
CID 66212768
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
[(1S,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 137339882
1-[4-[(2-methoxy-3-pyridinyl)methylamino]piperidin-1-yl]ethanone
CID 60762093

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(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) is [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone is COc1ncccc1CN1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
The InChIKey is ULZPSXXQCUNSPW-GASCZTMLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-23-17-13(4-2-6-19-17)8-20-9-14-11-21(12-15(14)10-20)18(22)16-5-3-7-24-16/h2-7,14-15H,8-12H2,1H3/t14-,15+.
What are the key properties of [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone?
[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone has a molecular weight of 343.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97453141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).