(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C16H22N6O3 — CID 172661873

IUPAC(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cc(N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)nc(OC)n1
InChIInChI=1S/C16H22N6O3/c1-24-15-5-14(19-16(20-15)25-2)21-6-10-3-12(22-9-17-8-18-22)13(23)4-11(10)7-21/h5,8-13,23H,3-4,6-7H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyKLGLSHOOXWQCSB-YVECIDJPSA-N
MW346.39 g/mol
LogP0.53
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172661873) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-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-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172661873
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cc(N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)nc(OC)n1
InChIInChI=1S/C16H22N6O3/c1-24-15-5-14(19-16(20-15)25-2)21-6-10-3-12(22-9-17-8-18-22)13(23)4-11(10)7-21/h5,8-13,23H,3-4,6-7H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyKLGLSHOOXWQCSB-YVECIDJPSA-N
XLogP0.53
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-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-(2,6-dimethoxypyrimidin-4-yl)-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-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172661873) is (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-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-(2,6-dimethoxypyrimidin-4-yl)-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-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1cc(N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)nc(OC)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is KLGLSHOOXWQCSB-YVECIDJPSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-24-15-5-14(19-16(20-15)25-2)21-6-10-3-12(22-9-17-8-18-22)13(23)4-11(10)7-21/h5,8-13,23H,3-4,6-7H2,1-2H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 346.39 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172661873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).