(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C24H31FN2O3 — CID 176503410

IUPAC(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1nc(C)ccc1O[C@@H]1C[C@@H]2CN(CCOc3ccc(F)cc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H31FN2O3/c1-3-21-23(9-4-16(2)26-21)30-24-13-18-15-27(14-17(18)12-22(24)28)10-11-29-20-7-5-19(25)6-8-20/h4-9,17-18,22,24,28H,3,10-15H2,1-2H3/t17-,18+,22+,24+/m0/s1
InChIKeyIIFMDXHPNYNFQW-SRWPTAKMSA-N
MW414.52 g/mol
LogP3.62
Rot. Bonds7

About (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 176503410) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID176503410
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1nc(C)ccc1O[C@@H]1C[C@@H]2CN(CCOc3ccc(F)cc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H31FN2O3/c1-3-21-23(9-4-16(2)26-21)30-24-13-18-15-27(14-17(18)12-22(24)28)10-11-29-20-7-5-19(25)6-8-20/h4-9,17-18,22,24,28H,3,10-15H2,1-2H3/t17-,18+,22+,24+/m0/s1
InChIKeyIIFMDXHPNYNFQW-SRWPTAKMSA-N
XLogP3.62
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667313
(1S,5R,6R)-3-[2-(4-propoxyphenoxy)ethyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137337743
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645595
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661089
(3aR,5R,6R,7aS)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655466
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641100
3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one
CID 172671972
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912269
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670763
3-(3-bromo-2-ethoxycyclobutyl)oxy-2-ethyl-6-methylpyridine
CID 103176155
(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664071
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 176503410) is (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCc1nc(C)ccc1O[C@@H]1C[C@@H]2CN(CCOc3ccc(F)cc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is IIFMDXHPNYNFQW-SRWPTAKMSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-3-21-23(9-4-16(2)26-21)30-24-13-18-15-27(14-17(18)12-22(24)28)10-11-29-20-7-5-19(25)6-8-20/h4-9,17-18,22,24,28H,3,10-15H2,1-2H3/t17-,18+,22+,24+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 414.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 176503410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).