[(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

C18H25N3O3 — CID 124787422

IUPAC[(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
SMILESO=C([C@@H]1CN(Cc2ccncc2)C[C@@H]2OCC[C@@H]21)N1CCCCO1
InChIInChI=1S/C18H25N3O3/c22-18(21-8-1-2-9-24-21)16-12-20(11-14-3-6-19-7-4-14)13-17-15(16)5-10-23-17/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16-,17+/m1/s1
InChIKeyPQUPKTOEKVZFIK-ZACQAIPSSA-N
MW331.42 g/mol
LogP1.47
Rot. Bonds3

About [(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

[(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 (PubChem CID 124787422) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124787422
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[(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
SMILESO=C([C@@H]1CN(Cc2ccncc2)C[C@@H]2OCC[C@@H]21)N1CCCCO1
InChIInChI=1S/C18H25N3O3/c22-18(21-8-1-2-9-24-21)16-12-20(11-14-3-6-19-7-4-14)13-17-15(16)5-10-23-17/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16-,17+/m1/s1
InChIKeyPQUPKTOEKVZFIK-ZACQAIPSSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(3aR,4S,7aR)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786802
[(3aR,4S,7aR)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787127
[(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
[(3aS,6R,7aS)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786964
[(3aR,4S,7aR)-6-[(4-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 124796612
[(3aS,4S,7aS)-6-benzyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842247
[(4R,4aR,8aR)-6-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171695688
[(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
[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(oxazinan-2-yl)methanone
CID 97483859
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
[(3aS,4R,7aS)-6-[(5-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365003
2-[(3S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97486014

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C([C@@H]1CN(Cc2ccncc2)C[C@@H]2OCC[C@@H]21)N1CCCCO1.
What is the InChIKey of [(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?
The InChIKey is PQUPKTOEKVZFIK-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(21-8-1-2-9-24-21)16-12-20(11-14-3-6-19-7-4-14)13-17-15(16)5-10-23-17/h3-4,6-7,15-17H,1-2,5,8-13H2/t15-,16-,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 331.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124787422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).