[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone

C22H25N5O3 — CID 172658201

IUPAC[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4cccn5cnnc45)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C22H25N5O3/c1-13-5-6-19(14(2)24-13)30-20-9-16-11-27(10-15(16)8-18(20)28)22(29)17-4-3-7-26-12-23-25-21(17)26/h3-7,12,15-16,18,20,28H,8-11H2,1-2H3/t15-,16+,18+,20+/m0/s1
InChIKeyVJOLONLBOSGCCT-IXIUHKBRSA-N
MW407.47 g/mol
LogP2.03
Rot. Bonds3

About [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone

[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone (PubChem CID 172658201) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
PubChem CID172658201
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4cccn5cnnc45)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C22H25N5O3/c1-13-5-6-19(14(2)24-13)30-20-9-16-11-27(10-15(16)8-18(20)28)22(29)17-4-3-7-26-12-23-25-21(17)26/h3-7,12,15-16,18,20,28H,8-11H2,1-2H3/t15-,16+,18+,20+/m0/s1
InChIKeyVJOLONLBOSGCCT-IXIUHKBRSA-N
XLogP2.03
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone (CID 172658201) is [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone is Cc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)c4cccn5cnnc45)C[C@@H]3C[C@H]2O)c(C)n1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
The InChIKey is VJOLONLBOSGCCT-IXIUHKBRSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13-5-6-19(14(2)24-13)30-20-9-16-11-27(10-15(16)8-18(20)28)22(29)17-4-3-7-26-12-23-25-21(17)26/h3-7,12,15-16,18,20,28H,8-11H2,1-2H3/t15-,16+,18+,20+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone?
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone is sourced from PubChem (CID 172658201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).