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

C23H29N5O3 — CID 176503039

IUPAC(3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ncccc1O[C@@H]1C[C@@H]2CN(Cc3nnc(-c4ccc(C)n4C)o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H29N5O3/c1-14-6-7-18(27(14)3)23-26-25-22(31-23)13-28-11-16-9-19(29)21(10-17(16)12-28)30-20-5-4-8-24-15(20)2/h4-8,16-17,19,21,29H,9-13H2,1-3H3/t16-,17+,19+,21+/m0/s1
InChIKeyMAAZCSBNGJNQCC-GMLUQMLDSA-N
MW423.52 g/mol
LogP2.74
Rot. Bonds5

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

(3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 176503039) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID176503039
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ncccc1O[C@@H]1C[C@@H]2CN(Cc3nnc(-c4ccc(C)n4C)o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H29N5O3/c1-14-6-7-18(27(14)3)23-26-25-22(31-23)13-28-11-16-9-19(29)21(10-17(16)12-28)30-20-5-4-8-24-15(20)2/h4-8,16-17,19,21,29H,9-13H2,1-3H3/t16-,17+,19+,21+/m0/s1
InChIKeyMAAZCSBNGJNQCC-GMLUQMLDSA-N
XLogP2.74
TPSA89.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenylpiperidin-3-ol
CID 162630244
N-[(3S,4R)-1-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70726445
(4aS,8aR)-6-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732645
(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641623
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
CID 95122209
(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
(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503241
2-(1,5-dimethylpyrrol-2-yl)-5-[[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95730107
2-(1,5-dimethylpyrrol-2-yl)-5-[[(2R)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95730501
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172657465
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 176503039) is (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1ncccc1O[C@@H]1C[C@@H]2CN(Cc3nnc(-c4ccc(C)n4C)o3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is MAAZCSBNGJNQCC-GMLUQMLDSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-6-7-18(27(14)3)23-26-25-22(31-23)13-28-11-16-9-19(29)21(10-17(16)12-28)30-20-5-4-8-24-15(20)2/h4-8,16-17,19,21,29H,9-13H2,1-3H3/t16-,17+,19+,21+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 423.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-[(2-methyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 176503039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).