(3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

C20H28N6O3 — CID 176500717

IUPAC(3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCOc1cc(N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OC)C[C@H]3C2)nc(OC)n1
InChIInChI=1S/C20H28N6O3/c1-27-17-7-14-10-25(18-8-19(28-2)22-20(21-18)29-3)9-13(14)6-16(17)26-11-15(23-24-26)12-4-5-12/h8,11-14,16-17H,4-7,9-10H2,1-3H3/t13-,14+,16-,17-/m1/s1
InChIKeyPVXRPRCTVVUFQM-YALNPMBYSA-N
MW400.48 g/mol
LogP2.07
Rot. Bonds6

About (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 176500717) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID176500717
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name(3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCOc1cc(N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OC)C[C@H]3C2)nc(OC)n1
InChIInChI=1S/C20H28N6O3/c1-27-17-7-14-10-25(18-8-19(28-2)22-20(21-18)29-3)9-13(14)6-16(17)26-11-15(23-24-26)12-4-5-12/h8,11-14,16-17H,4-7,9-10H2,1-3H3/t13-,14+,16-,17-/m1/s1
InChIKeyPVXRPRCTVVUFQM-YALNPMBYSA-N
XLogP2.07
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 176500717) is (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is COc1cc(N2C[C@H]3C[C@@H](n4cc(C5CC5)nn4)[C@H](OC)C[C@H]3C2)nc(OC)n1.
What is the InChIKey of (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is PVXRPRCTVVUFQM-YALNPMBYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-27-17-7-14-10-25(18-8-19(28-2)22-20(21-18)29-3)9-13(14)6-16(17)26-11-15(23-24-26)12-4-5-12/h8,11-14,16-17H,4-7,9-10H2,1-3H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 400.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-5-(4-cyclopropyltriazol-1-yl)-2-(2,6-dimethoxypyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 176500717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).