ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C21H18BrN5O2 — CID 1215578

IUPACethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Br)c3)[C@@H]2C1
InChIInChI=1S/C21H18BrN5O2/c1-2-29-20(28)27-7-6-15-16(9-23)19(26)21(11-24,12-25)18(17(15)10-27)13-4-3-5-14(22)8-13/h3-6,8,17-18H,2,7,10,26H2,1H3/t17-,18-/m1/s1
InChIKeyBEWXKIPKSQXURN-QZTJIDSGSA-N
MW452.31 g/mol
LogP3.33
Rot. Bonds2

About ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1215578) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1215578
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC Nameethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Br)c3)[C@@H]2C1
InChIInChI=1S/C21H18BrN5O2/c1-2-29-20(28)27-7-6-15-16(9-23)19(26)21(11-24,12-25)18(17(15)10-27)13-4-3-5-14(22)8-13/h3-6,8,17-18H,2,7,10,26H2,1H3/t17-,18-/m1/s1
InChIKeyBEWXKIPKSQXURN-QZTJIDSGSA-N
XLogP3.33
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 40938742
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1086133
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3786193
2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
CID 44614240
benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3441587
ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5258774
2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
CID 44614241

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1215578) is ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Br)c3)[C@@H]2C1.
What is the InChIKey of ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is BEWXKIPKSQXURN-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-2-29-20(28)27-7-6-15-16(9-23)19(26)21(11-24,12-25)18(17(15)10-27)13-4-3-5-14(22)8-13/h3-6,8,17-18H,2,7,10,26H2,1H3/t17-,18-/m1/s1.
What are the key properties of ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 452.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1215578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).