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

C18H25N3O3 — CID 97366265

IUPAC[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H25N3O3/c22-18(20-8-1-2-9-20)21-12-16(17-15(21)6-4-10-23-17)24-13-14-5-3-7-19-11-14/h3,5,7,11,15-17H,1-2,4,6,8-10,12-13H2/t15-,16-,17+/m1/s1
InChIKeyWVBQKJYECCDZFX-ZACQAIPSSA-N
MW331.42 g/mol
LogP2.05
Rot. Bonds3

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

[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97366265) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID97366265
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C18H25N3O3/c22-18(20-8-1-2-9-20)21-12-16(17-15(21)6-4-10-23-17)24-13-14-5-3-7-19-11-14/h3,5,7,11,15-17H,1-2,4,6,8-10,12-13H2/t15-,16-,17+/m1/s1
InChIKeyWVBQKJYECCDZFX-ZACQAIPSSA-N
XLogP2.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone (CID 97366265) is [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WVBQKJYECCDZFX-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(20-8-1-2-9-20)21-12-16(17-15(21)6-4-10-23-17)24-13-14-5-3-7-19-11-14/h3,5,7,11,15-17H,1-2,4,6,8-10,12-13H2/t15-,16-,17+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone?
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 331.42 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).