[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone

C17H23N3O3 — CID 124787402

IUPAC[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
SMILESO=C([C@@H]1COC[C@@H]2CN(Cc3cccnc3)C[C@@H]21)N1CCCO1
InChIInChI=1S/C17H23N3O3/c21-17(20-5-2-6-23-20)16-12-22-11-14-9-19(10-15(14)16)8-13-3-1-4-18-7-13/h1,3-4,7,14-16H,2,5-6,8-12H2/t14-,15-,16+/m0/s1
InChIKeyPEHUHOJMVQTNBU-HRCADAONSA-N
MW317.39 g/mol
LogP0.94
Rot. Bonds3

About [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone

[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone (PubChem CID 124787402) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
PubChem CID124787402
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
SMILESO=C([C@@H]1COC[C@@H]2CN(Cc3cccnc3)C[C@@H]21)N1CCCO1
InChIInChI=1S/C17H23N3O3/c21-17(20-5-2-6-23-20)16-12-22-11-14-9-19(10-15(14)16)8-13-3-1-4-18-7-13/h1,3-4,7,14-16H,2,5-6,8-12H2/t14-,15-,16+/m0/s1
InChIKeyPEHUHOJMVQTNBU-HRCADAONSA-N
XLogP0.94
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone with MolForge

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Related Compounds

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
[(3aR,7R,7aR)-2-(furan-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837180
[(3aR,7S,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827216
[(3aS,7S,7aS)-2-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124788204
[(3aS,7S,7aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 124786962
[(3aR,7S,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023924
[(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
[(7R)-8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124791278
[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021806
[(3aS,7S,7aS)-2-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 133141616
[(3S,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124787633
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841869

Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone?
The IUPAC name of [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone (CID 124787402) is [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone.
What is the SMILES notation for [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone?
The canonical SMILES for [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone is O=C([C@@H]1COC[C@@H]2CN(Cc3cccnc3)C[C@@H]21)N1CCCO1.
What is the InChIKey of [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone?
The InChIKey is PEHUHOJMVQTNBU-HRCADAONSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-17(20-5-2-6-23-20)16-12-22-11-14-9-19(10-15(14)16)8-13-3-1-4-18-7-13/h1,3-4,7,14-16H,2,5-6,8-12H2/t14-,15-,16+/m0/s1.
What are the key properties of [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone?
[(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone is sourced from PubChem (CID 124787402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).