(3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H22N6O — CID 172671780

IUPAC(3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ncc4ccccn34)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C18H22N6O/c25-17-6-14-9-22(8-13(14)5-16(17)24-12-19-11-21-24)10-18-20-7-15-3-1-2-4-23(15)18/h1-4,7,11-14,16-17,25H,5-6,8-10H2/t13-,14+,16-,17-/m1/s1
InChIKeyIPDTVWLYIZYUES-YALNPMBYSA-N
MW338.41 g/mol
LogP1.37
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172671780) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172671780
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name(3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ncc4ccccn34)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C18H22N6O/c25-17-6-14-9-22(8-13(14)5-16(17)24-12-19-11-21-24)10-18-20-7-15-3-1-2-4-23(15)18/h1-4,7,11-14,16-17,25H,5-6,8-10H2/t13-,14+,16-,17-/m1/s1
InChIKeyIPDTVWLYIZYUES-YALNPMBYSA-N
XLogP1.37
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172671780) is (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3ncc4ccccn34)C[C@H]2C[C@H]1n1cncn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is IPDTVWLYIZYUES-YALNPMBYSA-N. The full InChI is InChI=1S/C18H22N6O/c25-17-6-14-9-22(8-13(14)5-16(17)24-12-19-11-21-24)10-18-20-7-15-3-1-2-4-23(15)18/h1-4,7,11-14,16-17,25H,5-6,8-10H2/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 338.41 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(imidazo[1,5-a]pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).