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

C21H26N2O3 — CID 124796194

IUPAC1-[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(furan-2-yl)ethanone
SMILESCc1cccc(COC[C@]23CCC[C@H]2CN(C(=O)Cc2ccco2)C3)n1
InChIInChI=1S/C21H26N2O3/c1-16-5-2-7-18(22-16)13-25-15-21-9-3-6-17(21)12-23(14-21)20(24)11-19-8-4-10-26-19/h2,4-5,7-8,10,17H,3,6,9,11-15H2,1H3/t17-,21+/m0/s1
InChIKeyTUGYTMRWVAFXCW-LAUBAEHRSA-N
MW354.45 g/mol
LogP3.37
Rot. Bonds6

About 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

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 (PubChem CID 124796194) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(furan-2-yl)ethanone
PubChem CID124796194
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(3aR,6aR)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(furan-2-yl)ethanone
SMILESCc1cccc(COC[C@]23CCC[C@H]2CN(C(=O)Cc2ccco2)C3)n1
InChIInChI=1S/C21H26N2O3/c1-16-5-2-7-18(22-16)13-25-15-21-9-3-6-17(21)12-23(14-21)20(24)11-19-8-4-10-26-19/h2,4-5,7-8,10,17H,3,6,9,11-15H2,1H3/t17-,21+/m0/s1
InChIKeyTUGYTMRWVAFXCW-LAUBAEHRSA-N
XLogP3.37
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-ethoxyethanone
CID 97421576
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
[(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
1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 97477185
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421490
1-[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124794951
(3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155849756
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone;2,2,2-trifluoroacetic acid
CID 127022100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(COC[C@]23CCC[C@H]2CN(C(=O)Cc2ccco2)C3)n1.
What is the InChIKey of 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?
The InChIKey is TUGYTMRWVAFXCW-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-5-2-7-18(22-16)13-25-15-21-9-3-6-17(21)12-23(14-21)20(24)11-19-8-4-10-26-19/h2,4-5,7-8,10,17H,3,6,9,11-15H2,1H3/t17-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 354.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124796194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).