benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C26H19Cl2N5O2 — CID 3602560

About benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 3602560) has the molecular formula C26H19Cl2N5O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
• PubChem CID: 3602560
• Molecular Formula: C26H19Cl2N5O2
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.09
• IUPAC Name: benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
• SMILES: N#CC1=C(N)C(C#N)(C#N)C(c2c(Cl)cccc2Cl)C2CN(C(=O)OCc3ccccc3)CC=C12
• InChI: InChI=1S/C26H19Cl2N5O2/c27-20-7-4-8-21(28)22(20)23-19-12-33(25(34)35-13-16-5-2-1-3-6-16)10-9-17(19)18(11-29)24(32)26(23,14-30)15-31/h1-9,19,23H,10,12-13,32H2
• InChIKey: KKRKWBUFJPVDCO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 126.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

The IUPAC name of benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 3602560) is benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

What is the SMILES notation for benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

The canonical SMILES for benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is N#CC1=C(N)C(C#N)(C#N)C(c2c(Cl)cccc2Cl)C2CN(C(=O)OCc3ccccc3)CC=C12.

What is the InChIKey of benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

The InChIKey is KKRKWBUFJPVDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O2/c27-20-7-4-8-21(28)22(20)23-19-12-33(25(34)35-13-16-5-2-1-3-6-16)10-9-17(19)18(11-29)24(32)26(23,14-30)15-31/h1-9,19,23H,10,12-13,32H2.

What are the key properties of benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?

benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 504.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3602560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).