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

C20H28N2O3 — CID 97461635

IUPAC1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H28N2O3/c23-19(12-15-4-1-2-5-15)22-13-18(20-17(22)6-3-11-24-20)25-14-16-7-9-21-10-8-16/h7-10,15,17-18,20H,1-6,11-14H2/t17-,18+,20+/m1/s1
InChIKeyDDLHAJYICZLDJS-HBFSDRIKSA-N
MW344.45 g/mol
LogP2.94
Rot. Bonds5

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

1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone (PubChem CID 97461635) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
PubChem CID97461635
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H28N2O3/c23-19(12-15-4-1-2-5-15)22-13-18(20-17(22)6-3-11-24-20)25-14-16-7-9-21-10-8-16/h7-10,15,17-18,20H,1-6,11-14H2/t17-,18+,20+/m1/s1
InChIKeyDDLHAJYICZLDJS-HBFSDRIKSA-N
XLogP2.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone (CID 97461635) is 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1C[C@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
The InChIKey is DDLHAJYICZLDJS-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(12-15-4-1-2-5-15)22-13-18(20-17(22)6-3-11-24-20)25-14-16-7-9-21-10-8-16/h7-10,15,17-18,20H,1-6,11-14H2/t17-,18+,20+/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone has a molecular weight of 344.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 97461635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).