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

C20H31N7O2 — CID 176505884

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

(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 176505884) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

• Compound Name: (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
• PubChem CID: 176505884
• Molecular Formula: C20H31N7O2
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.25
• IUPAC Name: (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
• SMILES: CCn1ncnc1N1C[C@H]2C[C@@H](n3cc(COC)nn3)[C@H](OCC3CC3)C[C@H]2C1
• InChI: InChI=1S/C20H31N7O2/c1-3-26-20(21-13-22-26)25-8-15-6-18(27-10-17(12-28-2)23-24-27)19(7-16(15)9-25)29-11-14-4-5-14/h10,13-16,18-19H,3-9,11-12H2,1-2H3/t15-,16+,18-,19-/m1/s1
• InChIKey: CSSALEYDOMGNND-UKBAYJJMSA-N
• XLogP: 1.92
• TPSA: 83.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 176505884) is (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.

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

The canonical SMILES for (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is CCn1ncnc1N1C[C@H]2C[C@@H](n3cc(COC)nn3)[C@H](OCC3CC3)C[C@H]2C1.

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

The InChIKey is CSSALEYDOMGNND-UKBAYJJMSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-3-26-20(21-13-22-26)25-8-15-6-18(27-10-17(12-28-2)23-24-27)19(7-16(15)9-25)29-11-14-4-5-14/h10,13-16,18-19H,3-9,11-12H2,1-2H3/t15-,16+,18-,19-/m1/s1.

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

(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 401.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 176505884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).