2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate

C22H21BrN4O4 — CID 44614240

IUPAC2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C(=O)OC)C(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C22H21BrN4O4/c1-3-31-21(29)27-9-8-15-16(10-24)19(26)22(12-25,20(28)30-2)18(17(15)11-27)13-4-6-14(23)7-5-13/h4-8,17-18H,3,9,11,26H2,1-2H3
InChIKeyLDKTYBKTHMSJKY-UHFFFAOYSA-N
MW485.34 g/mol
LogP2.98
Rot. Bonds3

About 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate

2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate (PubChem CID 44614240) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
PubChem CID44614240
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC Name2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C(=O)OC)C(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C22H21BrN4O4/c1-3-31-21(29)27-9-8-15-16(10-24)19(26)22(12-25,20(28)30-2)18(17(15)11-27)13-4-6-14(23)7-5-13/h4-8,17-18H,3,9,11,26H2,1-2H3
InChIKeyLDKTYBKTHMSJKY-UHFFFAOYSA-N
XLogP2.98
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate with MolForge

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Related Compounds

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
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1086133
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3786193
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-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5258774
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1089685
benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 658388

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
The IUPAC name of 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate (CID 44614240) is 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
The canonical SMILES for 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C(=O)OC)C(c3ccc(Br)cc3)C2C1.
What is the InChIKey of 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
The InChIKey is LDKTYBKTHMSJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c1-3-31-21(29)27-9-8-15-16(10-24)19(26)22(12-25,20(28)30-2)18(17(15)11-27)13-4-6-14(23)7-5-13/h4-8,17-18H,3,9,11,26H2,1-2H3.
What are the key properties of 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate has a molecular weight of 485.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 44614240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).