[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone

C18H25N3O3 — CID 124787441

IUPAC[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1C[C@H]2CCN(Cc3ccncc3)C[C@@H]2O1)N1CCCCO1
InChIInChI=1S/C18H25N3O3/c22-18(21-8-1-2-10-23-21)16-11-15-5-9-20(13-17(15)24-16)12-14-3-6-19-7-4-14/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16+,17+/m1/s1
InChIKeyQBDRUBJRIBAXCU-IKGGRYGDSA-N
MW331.42 g/mol
LogP1.62
Rot. Bonds3

About [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone

[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone (PubChem CID 124787441) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
PubChem CID124787441
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@@H]1C[C@H]2CCN(Cc3ccncc3)C[C@@H]2O1)N1CCCCO1
InChIInChI=1S/C18H25N3O3/c22-18(21-8-1-2-10-23-21)16-11-15-5-9-20(13-17(15)24-16)12-14-3-6-19-7-4-14/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16+,17+/m1/s1
InChIKeyQBDRUBJRIBAXCU-IKGGRYGDSA-N
XLogP1.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

[(2S,3aR,7aR)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124787588
[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 97388532
(2S,3aR,7aR)-N-cyclobutyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124786275
(2S,3aS,7aR)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364900
(2R,3aS,7aS)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155902655
[(3aR,4S,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
CID 124787422
[(3aR,5S,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380104
[(2R,3aR,7aR)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124826136
[(2R,3aS,7aS)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 97388541
[(2R,3aR,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124800228
2-[(2S,3aS,6aS)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827713
[(2S,3aS,7aS)-6-(furan-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366669

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone (CID 124787441) is [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone is O=C([C@@H]1C[C@H]2CCN(Cc3ccncc3)C[C@@H]2O1)N1CCCCO1.
What is the InChIKey of [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
The InChIKey is QBDRUBJRIBAXCU-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(21-8-1-2-10-23-21)16-11-15-5-9-20(13-17(15)24-16)12-14-3-6-19-7-4-14/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16+,17+/m1/s1.
What are the key properties of [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124787441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).