[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

C20H25N5O3 — CID 172664762

About [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (PubChem CID 172664762) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
• PubChem CID: 172664762
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
• SMILES: COc1nc2c(cc1C(=O)N1C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C1)CCC2
• InChI: InChI=1S/C20H25N5O3/c1-28-19-15(5-12-3-2-4-16(12)23-19)20(27)24-8-13-6-17(25-11-21-10-22-25)18(26)7-14(13)9-24/h5,10-11,13-14,17-18,26H,2-4,6-9H2,1H3/t13-,14+,17-,18-/m1/s1
• InChIKey: OEQUASOVXBAHBX-LTCOOKNTSA-N
• XLogP: 1.25
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?

The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (CID 172664762) is [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.

What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?

The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is COc1nc2c(cc1C(=O)N1C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C1)CCC2.

What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?

The InChIKey is OEQUASOVXBAHBX-LTCOOKNTSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-28-19-15(5-12-3-2-4-16(12)23-19)20(27)24-8-13-6-17(25-11-21-10-22-25)18(26)7-14(13)9-24/h5,10-11,13-14,17-18,26H,2-4,6-9H2,1H3/t13-,14+,17-,18-/m1/s1.

What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?

[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone has a molecular weight of 383.45 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is sourced from PubChem (CID 172664762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).