1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone

C18H26N2O3 — CID 97421576

IUPAC1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C18H26N2O3/c1-2-22-12-17(21)20-10-15-6-5-8-18(15,13-20)14-23-11-16-7-3-4-9-19-16/h3-4,7,9,15H,2,5-6,8,10-14H2,1H3/t15-,18+/m1/s1
InChIKeyALCVKJHEWFONJR-QAPCUYQASA-N
MW318.42 g/mol
LogP2.26
Rot. Bonds7

About 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone

1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone (PubChem CID 97421576) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone
PubChem CID97421576
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C18H26N2O3/c1-2-22-12-17(21)20-10-15-6-5-8-18(15,13-20)14-23-11-16-7-3-4-9-19-16/h3-4,7,9,15H,2,5-6,8,10-14H2,1H3/t15-,18+/m1/s1
InChIKeyALCVKJHEWFONJR-QAPCUYQASA-N
XLogP2.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97477990
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 97423254
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 97477185
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone
CID 97423207
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 97421540
1-[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124791486
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(furan-2-yl)ethanone
CID 97421256
1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155833093
1-[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(furan-2-yl)ethanone
CID 124796194
[(4aS,8aS)-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97364180
1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone (CID 97421576) is 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone?
The InChIKey is ALCVKJHEWFONJR-QAPCUYQASA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-22-12-17(21)20-10-15-6-5-8-18(15,13-20)14-23-11-16-7-3-4-9-19-16/h3-4,7,9,15H,2,5-6,8,10-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone?
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone has a molecular weight of 318.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone is sourced from PubChem (CID 97421576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).