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

C19H24N2O3 — CID 97461609

IUPAC[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H24N2O3/c22-19(15-6-1-2-7-15)21-12-17(18-16(21)8-4-10-23-18)24-13-14-5-3-9-20-11-14/h3,5-6,9,11,16-18H,1-2,4,7-8,10,12-13H2/t16-,17+,18+/m1/s1
InChIKeyDBDJHVYCTLULKX-SQNIBIBYSA-N
MW328.41 g/mol
LogP2.47
Rot. Bonds4

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

[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone (PubChem CID 97461609) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
PubChem CID97461609
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H24N2O3/c22-19(15-6-1-2-7-15)21-12-17(18-16(21)8-4-10-23-18)24-13-14-5-3-9-20-11-14/h3,5-6,9,11,16-18H,1-2,4,7-8,10,12-13H2/t16-,17+,18+/m1/s1
InChIKeyDBDJHVYCTLULKX-SQNIBIBYSA-N
XLogP2.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
The IUPAC name of [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone (CID 97461609) is [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone is O=C(C1=CCCC1)N1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
The InChIKey is DBDJHVYCTLULKX-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-19(15-6-1-2-7-15)21-12-17(18-16(21)8-4-10-23-18)24-13-14-5-3-9-20-11-14/h3,5-6,9,11,16-18H,1-2,4,7-8,10,12-13H2/t16-,17+,18+/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone?
[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone has a molecular weight of 328.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 97461609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).