6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

C23H23BrN4O4 — CID 23990954

IUPAC6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C23H23BrN4O4/c1-22(2,3)32-21(31)28-9-8-15-16(10-28)18(13-4-6-14(24)7-5-13)23(11-25,12-26)19(27)17(15)20(29)30/h4-8,16,18H,9-10,27H2,1-3H3,(H,29,30)
InChIKeyMTDJNZYRVHISRW-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.67
Rot. Bonds2

About 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (PubChem CID 23990954) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
PubChem CID23990954
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Name6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C23H23BrN4O4/c1-22(2,3)32-21(31)28-9-8-15-16(10-28)18(13-4-6-14(24)7-5-13)23(11-25,12-26)19(27)17(15)20(29)30/h4-8,16,18H,9-10,27H2,1-3H3,(H,29,30)
InChIKeyMTDJNZYRVHISRW-UHFFFAOYSA-N
XLogP3.67
TPSA140.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1250162
tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6566384
tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5234841
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
CID 44614240
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
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 92509007
tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-[4-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 40730165
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The IUPAC name of 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (CID 23990954) is 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The canonical SMILES for 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is CC(C)(C)OC(=O)N1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccc(Br)cc3)C2C1.
What is the InChIKey of 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The InChIKey is MTDJNZYRVHISRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-22(2,3)32-21(31)28-9-8-15-16(10-28)18(13-4-6-14(24)7-5-13)23(11-25,12-26)19(27)17(15)20(29)30/h4-8,16,18H,9-10,27H2,1-3H3,(H,29,30).
What are the key properties of 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid has a molecular weight of 499.37 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 23990954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).