2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile

C23H22BrN5O4 — CID 164563084

About 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile

2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile (PubChem CID 164563084) has the molecular formula C23H22BrN5O4 and a molecular weight of 512.36 g/mol. Its IUPAC name is 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile.

Molecular Properties

• Compound Name: 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
• PubChem CID: 164563084
• Molecular Formula: C23H22BrN5O4
• Molecular Weight: 512.36 g/mol
• Exact Mass: 511.09
• IUPAC Name: 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
• SMILES: Cc1nc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(N)C2O)n(-c2cc(Br)ccc2C#N)n1
• InChI: InChI=1S/C23H22BrN5O4/c1-12-27-22(29(28-12)16-9-15(24)8-7-14(16)10-25)21-19(30)18(26)20-17(32-21)11-31-23(33-20)13-5-3-2-4-6-13/h2-9,17-21,23,30H,11,26H2,1H3/t17?,18?,19?,20-,21+,23?/m0/s1
• InChIKey: ZRCAOIXWUQSFDU-YHOVTRPMSA-N
• XLogP: 2.45
• TPSA: 128.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

The IUPAC name of 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile (CID 164563084) is 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile.

What is the SMILES notation for 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

The canonical SMILES for 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile is Cc1nc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(N)C2O)n(-c2cc(Br)ccc2C#N)n1.

What is the InChIKey of 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

The InChIKey is ZRCAOIXWUQSFDU-YHOVTRPMSA-N. The full InChI is InChI=1S/C23H22BrN5O4/c1-12-27-22(29(28-12)16-9-15(24)8-7-14(16)10-25)21-19(30)18(26)20-17(32-21)11-31-23(33-20)13-5-3-2-4-6-13/h2-9,17-21,23,30H,11,26H2,1H3/t17?,18?,19?,20-,21+,23?/m0/s1.

What are the key properties of 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile has a molecular weight of 512.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile is sourced from PubChem (CID 164563084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).