[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone

C25H40N4O2 — CID 176501896

About [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone

[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone (PubChem CID 176501896) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone.

Molecular Properties

• Compound Name: [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone
• PubChem CID: 176501896
• Molecular Formula: C25H40N4O2
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.32
• IUPAC Name: [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone
• SMILES: CC1(C(=O)N2C[C@H]3C[C@@H](n4cc(C(C)(C)C)nn4)[C@H](OCC4CC4)C[C@H]3C2)CCCC1
• InChI: InChI=1S/C25H40N4O2/c1-24(2,3)22-15-29(27-26-22)20-11-18-13-28(23(30)25(4)9-5-6-10-25)14-19(18)12-21(20)31-16-17-7-8-17/h15,17-21H,5-14,16H2,1-4H3/t18-,19+,20-,21-/m1/s1
• InChIKey: YZWQNUWNMLMMAT-PLACYPQZSA-N
• XLogP: 4.36
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone?

The IUPAC name of [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone (CID 176501896) is [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone.

What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone?

The canonical SMILES for [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone is CC1(C(=O)N2C[C@H]3C[C@@H](n4cc(C(C)(C)C)nn4)[C@H](OCC4CC4)C[C@H]3C2)CCCC1.

What is the InChIKey of [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone?

The InChIKey is YZWQNUWNMLMMAT-PLACYPQZSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-24(2,3)22-15-29(27-26-22)20-11-18-13-28(23(30)25(4)9-5-6-10-25)14-19(18)12-21(20)31-16-17-7-8-17/h15,17-21H,5-14,16H2,1-4H3/t18-,19+,20-,21-/m1/s1.

What are the key properties of [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone?

[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone has a molecular weight of 428.62 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone is sourced from PubChem (CID 176501896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).