benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C27H20F3N5O3 — CID 92509007

About benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 92509007) has the molecular formula C27H20F3N5O3 and a molecular weight of 519.48 g/mol. Its IUPAC name is benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
• PubChem CID: 92509007
• Molecular Formula: C27H20F3N5O3
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.15
• IUPAC Name: benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
• SMILES: N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(OC(F)(F)F)cc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
• InChI: InChI=1S/C27H20F3N5O3/c28-27(29,30)38-19-8-6-18(7-9-19)23-22-13-35(25(36)37-14-17-4-2-1-3-5-17)11-10-20(22)21(12-31)24(34)26(23,15-32)16-33/h1-10,22-23H,11,13-14,34H2/t22-,23+/m1/s1
• InChIKey: DWJASUIPYPDUKM-PKTZIBPZSA-N
• XLogP: 4.65
• TPSA: 136.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

The IUPAC name of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 92509007) is benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

What is the SMILES notation for benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

The canonical SMILES for benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(OC(F)(F)F)cc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12.

What is the InChIKey of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

The InChIKey is DWJASUIPYPDUKM-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H20F3N5O3/c28-27(29,30)38-19-8-6-18(7-9-19)23-22-13-35(25(36)37-14-17-4-2-1-3-5-17)11-10-20(22)21(12-31)24(34)26(23,15-32)16-33/h1-10,22-23H,11,13-14,34H2/t22-,23+/m1/s1.

What are the key properties of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 92509007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).