1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone

C21H24N2O3 — CID 110142297

IUPAC1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H]3CC[C@H](Oc4cccnc4)[C@H]3C2)c1
InChIInChI=1S/C21H24N2O3/c1-25-17-5-2-4-15(10-17)11-21(24)23-13-16-7-8-20(19(16)14-23)26-18-6-3-9-22-12-18/h2-6,9-10,12,16,19-20H,7-8,11,13-14H2,1H3/t16-,19+,20+/m1/s1
InChIKeyYXYHVMJCKVTXQJ-UXPWSPDFSA-N
MW352.43 g/mol
LogP2.95
Rot. Bonds5

About 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone

1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 110142297) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID110142297
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H]3CC[C@H](Oc4cccnc4)[C@H]3C2)c1
InChIInChI=1S/C21H24N2O3/c1-25-17-5-2-4-15(10-17)11-21(24)23-13-16-7-8-20(19(16)14-23)26-18-6-3-9-22-12-18/h2-6,9-10,12,16,19-20H,7-8,11,13-14H2,1H3/t16-,19+,20+/m1/s1
InChIKeyYXYHVMJCKVTXQJ-UXPWSPDFSA-N
XLogP2.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142116
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 110131341
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 124821230
[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 110142072
2-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-piperidin-1-ylethanone
CID 110131181
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
2-(3-methoxyphenyl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]ethanone
CID 90627458
1-[2-(3-methoxyphenyl)acetyl]-N-methylazetidine-3-carboxamide
CID 136532081
2-(3-methoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638339

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone (CID 110142297) is 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2C[C@H]3CC[C@H](Oc4cccnc4)[C@H]3C2)c1.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is YXYHVMJCKVTXQJ-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-17-5-2-4-15(10-17)11-21(24)23-13-16-7-8-20(19(16)14-23)26-18-6-3-9-22-12-18/h2-6,9-10,12,16,19-20H,7-8,11,13-14H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 352.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 110142297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).