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

C22H26N2O2 — CID 97458213

IUPAC[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@H](OCc4cccnc4)[C@H]3C2)cc1
InChIInChI=1S/C22H26N2O2/c1-16-7-9-18(10-8-16)22(25)24-13-19-5-2-6-21(20(19)14-24)26-15-17-4-3-11-23-12-17/h3-4,7-12,19-21H,2,5-6,13-15H2,1H3/t19-,20+,21+/m1/s1
InChIKeyAERKBLFQZYIQPF-HKBOAZHASA-N
MW350.46 g/mol
LogP3.85
Rot. Bonds4

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

[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone (PubChem CID 97458213) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone
PubChem CID97458213
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@H](OCc4cccnc4)[C@H]3C2)cc1
InChIInChI=1S/C22H26N2O2/c1-16-7-9-18(10-8-16)22(25)24-13-19-5-2-6-21(20(19)14-24)26-15-17-4-3-11-23-12-17/h3-4,7-12,19-21H,2,5-6,13-15H2,1H3/t19-,20+,21+/m1/s1
InChIKeyAERKBLFQZYIQPF-HKBOAZHASA-N
XLogP3.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(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
1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 127023842
[(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
(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 133139934
oxolan-2-yl-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 47024168
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
(2-methoxy-4-pyridinyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70710793
(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124816470
[3-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 167791002
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023342
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone (CID 97458213) is [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@H]3CCC[C@H](OCc4cccnc4)[C@H]3C2)cc1.
What is the InChIKey of [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is AERKBLFQZYIQPF-HKBOAZHASA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-7-9-18(10-8-16)22(25)24-13-19-5-2-6-21(20(19)14-24)26-15-17-4-3-11-23-12-17/h3-4,7-12,19-21H,2,5-6,13-15H2,1H3/t19-,20+,21+/m1/s1.
What are the key properties of [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone?
[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 350.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 97458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).