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

C19H27N3O2 — CID 97421578

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H27N3O2/c23-18(21-10-3-4-11-21)22-12-16-6-5-8-19(16,14-22)15-24-13-17-7-1-2-9-20-17/h1-2,7,9,16H,3-6,8,10-15H2/t16-,19+/m1/s1
InChIKeyABOHOTQZAQOFQO-APWZRJJASA-N
MW329.44 g/mol
LogP2.92
Rot. Bonds4

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

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97421578) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID97421578
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H27N3O2/c23-18(21-10-3-4-11-21)22-12-16-6-5-8-19(16,14-22)15-24-13-17-7-1-2-9-20-17/h1-2,7,9,16H,3-6,8,10-15H2/t16-,19+/m1/s1
InChIKeyABOHOTQZAQOFQO-APWZRJJASA-N
XLogP2.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

(3aS,6aS)-N,N-dimethyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
CID 97421531
(3aS,6aS)-2-cyclopropylsulfonyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97421577
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 97421579
(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
CID 97421580
1-[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97421581
(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 97421606
(3aS,6aS)-2-(oxan-4-yl)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97423240
(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97423244
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022447
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421239
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
CID 97421582
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
CID 125225066

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 97421578) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ABOHOTQZAQOFQO-APWZRJJASA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(21-10-3-4-11-21)22-12-16-6-5-8-19(16,14-22)15-24-13-17-7-1-2-9-20-17/h1-2,7,9,16H,3-6,8,10-15H2/t16-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 329.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97421578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).