1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone

C17H24N2O3 — CID 127023842

IUPAC1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1
InChIInChI=1S/C17H24N2O3/c1-21-12-17(20)19-9-14-5-2-6-16(15(14)10-19)22-11-13-4-3-7-18-8-13/h3-4,7-8,14-16H,2,5-6,9-12H2,1H3/t14-,15+,16?/m1/s1
InChIKeyGRZAHBFVXMNXHS-YSPPHNQVSA-N
MW304.39 g/mol
LogP1.87
Rot. Bonds5

About 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone

1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 127023842) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
PubChem CID127023842
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1
InChIInChI=1S/C17H24N2O3/c1-21-12-17(20)19-9-14-5-2-6-16(15(14)10-19)22-11-13-4-3-7-18-8-13/h3-4,7-8,14-16H,2,5-6,9-12H2,1H3/t14-,15+,16?/m1/s1
InChIKeyGRZAHBFVXMNXHS-YSPPHNQVSA-N
XLogP1.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone with MolForge

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Related Compounds

[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone
CID 97458213
[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 97458226
(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 133139934
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127024017
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97387531
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-(3-methoxyphenyl)ethanone
CID 110142297
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone (CID 127023842) is 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CCCC(OCc3cccnc3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is GRZAHBFVXMNXHS-YSPPHNQVSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-21-12-17(20)19-9-14-5-2-6-16(15(14)10-19)22-11-13-4-3-7-18-8-13/h3-4,7-8,14-16H,2,5-6,9-12H2,1H3/t14-,15+,16?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 304.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 127023842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).