[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone

C17H18N4O3 — CID 97366372

IUPAC[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-6-8-18-11-20-12)21-10-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-19-15/h1-2,5-8,11,13-14,16H,3-4,9-10H2/t13-,14-,16+/m1/s1
InChIKeySHJBRSSLGCIRDJ-FMKPAKJESA-N
MW326.36 g/mol
LogP1.32
Rot. Bonds3

About [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone

[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 97366372) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
PubChem CID97366372
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C17H18N4O3/c22-17(12-6-8-18-11-20-12)21-10-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-19-15/h1-2,5-8,11,13-14,16H,3-4,9-10H2/t13-,14-,16+/m1/s1
InChIKeySHJBRSSLGCIRDJ-FMKPAKJESA-N
XLogP1.32
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone
CID 124792657
[(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
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 97366360
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 133137659
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842065
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938
[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155863241
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837256
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827334
[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
CID 97461550
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(5-methyl-2-pyridinyl)methanone
CID 97477974

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone (CID 97366372) is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1C[C@@H](Oc2ccccn2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is SHJBRSSLGCIRDJ-FMKPAKJESA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(12-6-8-18-11-20-12)21-10-14(16-13(21)4-3-9-23-16)24-15-5-1-2-7-19-15/h1-2,5-8,11,13-14,16H,3-4,9-10H2/t13-,14-,16+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone?
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 326.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97366372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).