6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

C19H17BrN4O2 — CID 4641559

IUPAC6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccccc3Br)C2C1
InChIInChI=1S/C19H17BrN4O2/c1-24-7-6-11-13(8-24)16(12-4-2-3-5-14(12)20)19(9-21,10-22)17(23)15(11)18(25)26/h2-6,13,16H,7-8,23H2,1H3,(H,25,26)
InChIKeyGFFQYXYPBWSFTC-UHFFFAOYSA-N
MW413.28 g/mol
LogP2.37
Rot. Bonds2

About 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (PubChem CID 4641559) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
PubChem CID4641559
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccccc3Br)C2C1
InChIInChI=1S/C19H17BrN4O2/c1-24-7-6-11-13(8-24)16(12-4-2-3-5-14(12)20)19(9-21,10-22)17(23)15(11)18(25)26/h2-6,13,16H,7-8,23H2,1H3,(H,25,26)
InChIKeyGFFQYXYPBWSFTC-UHFFFAOYSA-N
XLogP2.37
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The IUPAC name of 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (CID 4641559) is 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The canonical SMILES for 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccccc3Br)C2C1.
What is the InChIKey of 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The InChIKey is GFFQYXYPBWSFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-24-7-6-11-13(8-24)16(12-4-2-3-5-14(12)20)19(9-21,10-22)17(23)15(11)18(25)26/h2-6,13,16H,7-8,23H2,1H3,(H,25,26).
What are the key properties of 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid has a molecular weight of 413.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 4641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).