(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C26H32N6O — CID 176503600

About (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 176503600) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

• Compound Name: (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
• PubChem CID: 176503600
• Molecular Formula: C26H32N6O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
• SMILES: Cc1ccc(-c2cn([C@@H]3C[C@@H]4CN(Cc5cnccn5)C[C@@H]4C[C@H]3OCC3CC3)nn2)cc1
• InChI: InChI=1S/C26H32N6O/c1-18-2-6-20(7-3-18)24-16-32(30-29-24)25-10-21-13-31(15-23-12-27-8-9-28-23)14-22(21)11-26(25)33-17-19-4-5-19/h2-3,6-9,12,16,19,21-22,25-26H,4-5,10-11,13-15,17H2,1H3/t21-,22+,25-,26-/m1/s1
• InChIKey: YPZHLGCYAYKMDY-USXZWKKNSA-N
• XLogP: 3.92
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?

The IUPAC name of (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 176503600) is (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

What is the SMILES notation for (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?

The canonical SMILES for (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1ccc(-c2cn([C@@H]3C[C@@H]4CN(Cc5cnccn5)C[C@@H]4C[C@H]3OCC3CC3)nn2)cc1.

What is the InChIKey of (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?

The InChIKey is YPZHLGCYAYKMDY-USXZWKKNSA-N. The full InChI is InChI=1S/C26H32N6O/c1-18-2-6-20(7-3-18)24-16-32(30-29-24)25-10-21-13-31(15-23-12-27-8-9-28-23)14-22(21)11-26(25)33-17-19-4-5-19/h2-3,6-9,12,16,19,21-22,25-26H,4-5,10-11,13-15,17H2,1H3/t21-,22+,25-,26-/m1/s1.

What are the key properties of (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?

(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 444.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 176503600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).