[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone

C17H19N3O3 — CID 131683319

IUPAC[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H19N3O3/c21-17(12-5-7-19-9-12)20-11-15(16-14(20)4-2-8-22-16)23-13-3-1-6-18-10-13/h1,3,5-7,9-10,14-16,19H,2,4,8,11H2/t14-,15+,16+/m1/s1
InChIKeyNBHOZLDGKDSVJL-PMPSAXMXSA-N
MW313.36 g/mol
LogP1.86
Rot. Bonds3

About [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone

[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 131683319) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID131683319
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H19N3O3/c21-17(12-5-7-19-9-12)20-11-15(16-14(20)4-2-8-22-16)23-13-3-1-6-18-10-13/h1,3,5-7,9-10,14-16,19H,2,4,8,11H2/t14-,15+,16+/m1/s1
InChIKeyNBHOZLDGKDSVJL-PMPSAXMXSA-N
XLogP1.86
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone with MolForge

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Related Compounds

[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 98777580
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 133142280
1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131683075
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 97380668
1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155828127
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97365930
(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133137092
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124794943
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 133140409
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone
CID 124794575
[(3R,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155860527

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone (CID 131683319) is [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is NBHOZLDGKDSVJL-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(12-5-7-19-9-12)20-11-15(16-14(20)4-2-8-22-16)23-13-3-1-6-18-10-13/h1,3,5-7,9-10,14-16,19H,2,4,8,11H2/t14-,15+,16+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone?
[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 313.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 131683319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).