[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone

C20H23N3O2 — CID 97421596

IUPAC[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2C[C@H]3CCC[C@@]3(COc3ccccn3)C2)c1
InChIInChI=1S/C20H23N3O2/c1-15-9-16(11-21-10-15)19(24)23-12-17-5-4-7-20(17,13-23)14-25-18-6-2-3-8-22-18/h2-3,6,8-11,17H,4-5,7,12-14H2,1H3/t17-,20+/m1/s1
InChIKeyAQUOCMJECNDTHJ-XLIONFOSSA-N
MW337.42 g/mol
LogP3.11
Rot. Bonds4

About [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 97421596) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID97421596
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2C[C@H]3CCC[C@@]3(COc3ccccn3)C2)c1
InChIInChI=1S/C20H23N3O2/c1-15-9-16(11-21-10-15)19(24)23-12-17-5-4-7-20(17,13-23)14-25-18-6-2-3-8-22-18/h2-3,6,8-11,17H,4-5,7,12-14H2,1H3/t17-,20+/m1/s1
InChIKeyAQUOCMJECNDTHJ-XLIONFOSSA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696317
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421592
[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone
CID 155798568
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155835365
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 131646690
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 97477185
(5-methyl-3-pyridinyl)-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419880
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97477990
(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 124782656
[(4aR,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97364305
[(4aS,8aR)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97364304

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone (CID 97421596) is [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2C[C@H]3CCC[C@@]3(COc3ccccn3)C2)c1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is AQUOCMJECNDTHJ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-9-16(11-21-10-15)19(24)23-12-17-5-4-7-20(17,13-23)14-25-18-6-2-3-8-22-18/h2-3,6,8-11,17H,4-5,7,12-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone?
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 337.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97421596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).