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

C24H33N3O3 — CID 172657406

IUPAC(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1c(C)cnc(CN2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)c1C
InChIInChI=1S/C24H33N3O3/c1-14-10-25-20(16(3)24(14)29-5)13-27-11-18-8-21(28)23(9-19(18)12-27)30-22-7-6-15(2)26-17(22)4/h6-7,10,18-19,21,23,28H,8-9,11-13H2,1-5H3/t18-,19+,21+,23+/m0/s1
InChIKeyBSGYAOFDAUHJGJ-KLJZETAQSA-N
MW411.55 g/mol
LogP3.37
Rot. Bonds5

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

(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172657406) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172657406
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1c(C)cnc(CN2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)c1C
InChIInChI=1S/C24H33N3O3/c1-14-10-25-20(16(3)24(14)29-5)13-27-11-18-8-21(28)23(9-19(18)12-27)30-22-7-6-15(2)26-17(22)4/h6-7,10,18-19,21,23,28H,8-9,11-13H2,1-5H3/t18-,19+,21+,23+/m0/s1
InChIKeyBSGYAOFDAUHJGJ-KLJZETAQSA-N
XLogP3.37
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655927
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172913052
(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)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660429
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-ol
CID 62021333
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660296
2-[[3-(difluoromethyl)azetidin-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 171994399
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502552
[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]-6-methyl-2-pyridinyl]methanol
CID 79163828
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone
CID 172880976
2-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 56781851

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172657406) is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1c(C)cnc(CN2C[C@H]3C[C@@H](Oc4ccc(C)nc4C)[C@H](O)C[C@H]3C2)c1C.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is BSGYAOFDAUHJGJ-KLJZETAQSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-14-10-25-20(16(3)24(14)29-5)13-27-11-18-8-21(28)23(9-19(18)12-27)30-22-7-6-15(2)26-17(22)4/h6-7,10,18-19,21,23,28H,8-9,11-13H2,1-5H3/t18-,19+,21+,23+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 411.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172657406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).