[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C18H21N3O4 — CID 97366290

IUPAC[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H21N3O4/c1-12-14(9-20-25-12)18(22)21-10-16(17-15(21)3-2-8-23-17)24-11-13-4-6-19-7-5-13/h4-7,9,15-17H,2-3,8,10-11H2,1H3/t15-,16-,17+/m1/s1
InChIKeyMXWPXZABFZIPGM-ZACQAIPSSA-N
MW343.38 g/mol
LogP1.97
Rot. Bonds4

About [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 97366290) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID97366290
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H21N3O4/c1-12-14(9-20-25-12)18(22)21-10-16(17-15(21)3-2-8-23-17)24-11-13-4-6-19-7-5-13/h4-7,9,15-17H,2-3,8,10-11H2,1H3/t15-,16-,17+/m1/s1
InChIKeyMXWPXZABFZIPGM-ZACQAIPSSA-N
XLogP1.97
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 127023481
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97422975
[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155840136
1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682134
[(4aS,7S,7aS)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97365218
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97366013
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopentylmethanone
CID 97388264
[(4aR,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133139634
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023342
(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155864220
[(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 134690027
(3S,3aS,7aR)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021342

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 97366290) is [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is MXWPXZABFZIPGM-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-14(9-20-25-12)18(22)21-10-16(17-15(21)3-2-8-23-17)24-11-13-4-6-19-7-5-13/h4-7,9,15-17H,2-3,8,10-11H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[(3R,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 343.38 g/mol, XLogP of 1.97, 4 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-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 97366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).