[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone

C20H24N2O4 — CID 97421189

IUPAC[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c(C)o1
InChIInChI=1S/C20H24N2O4/c1-14-7-18(15(2)26-14)19(23)22-8-17-10-25-13-20(17,11-22)12-24-9-16-3-5-21-6-4-16/h3-7,17H,8-13H2,1-2H3/t17-,20-/m1/s1
InChIKeyHFOUPQLAONXGFV-YLJYHZDGSA-N
MW356.42 g/mol
LogP2.60
Rot. Bonds5

About [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone

[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 97421189) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID97421189
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c(C)o1
InChIInChI=1S/C20H24N2O4/c1-14-7-18(15(2)26-14)19(23)22-8-17-10-25-13-20(17,11-22)12-24-9-16-3-5-21-6-4-16/h3-7,17H,8-13H2,1-2H3/t17-,20-/m1/s1
InChIKeyHFOUPQLAONXGFV-YLJYHZDGSA-N
XLogP2.60
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421206
[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 97477527
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421126
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421102
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97475425
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022420
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859823
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846443
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023215
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97421006

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 97421189) is [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3ccncc3)C2)c(C)o1.
What is the InChIKey of [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is HFOUPQLAONXGFV-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-7-18(15(2)26-14)19(23)22-8-17-10-25-13-20(17,11-22)12-24-9-16-3-5-21-6-4-16/h3-7,17H,8-13H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 97421189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).