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

C22H20Cl2N4O4 — CID 44614241

IUPAC2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C(=O)OC)C(c3ccc(Cl)c(Cl)c3)C2C1
InChIInChI=1S/C22H20Cl2N4O4/c1-3-32-21(30)28-7-6-13-14(9-25)19(27)22(11-26,20(29)31-2)18(15(13)10-28)12-4-5-16(23)17(24)8-12/h4-6,8,15,18H,3,7,10,27H2,1-2H3
InChIKeyNHGHBDAXSXYZPN-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.52
Rot. Bonds3

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

2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate (PubChem CID 44614241) has the molecular formula C22H20Cl2N4O4 and a molecular weight of 475.33 g/mol. Its IUPAC name is 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
PubChem CID44614241
Molecular FormulaC22H20Cl2N4O4
Molecular Weight475.33 g/mol
Exact Mass474.09
IUPAC Name2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C(=O)OC)C(c3ccc(Cl)c(Cl)c3)C2C1
InChIInChI=1S/C22H20Cl2N4O4/c1-3-32-21(30)28-7-6-13-14(9-25)19(27)22(11-26,20(29)31-2)18(15(13)10-28)12-4-5-16(23)17(24)8-12/h4-6,8,15,18H,3,7,10,27H2,1-2H3
InChIKeyNHGHBDAXSXYZPN-UHFFFAOYSA-N
XLogP3.52
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
The canonical SMILES for 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-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(Cl)c(Cl)c3)C2C1.
What is the InChIKey of 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
The InChIKey is NHGHBDAXSXYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4/c1-3-32-21(30)28-7-6-13-14(9-25)19(27)22(11-26,20(29)31-2)18(15(13)10-28)12-4-5-16(23)17(24)8-12/h4-6,8,15,18H,3,7,10,27H2,1-2H3.
What are the key properties of 2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate?
2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate has a molecular weight of 475.33 g/mol, XLogP of 3.52, 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-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 44614241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).