tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C24H22F3N5O2 — CID 1250162

IUPACtert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C24H22F3N5O2/c1-22(2,3)34-21(33)32-9-8-16-17(10-28)20(31)23(12-29,13-30)19(18(16)11-32)14-4-6-15(7-5-14)24(25,26)27/h4-8,18-19H,9,11,31H2,1-3H3/t18-,19+/m0/s1
InChIKeyKKJDAOCBMTWJPY-RBUKOAKNSA-N
MW469.47 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1250162) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1250162
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Nametert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C24H22F3N5O2/c1-22(2,3)34-21(33)32-9-8-16-17(10-28)20(31)23(12-29,13-30)19(18(16)11-32)14-4-6-15(7-5-14)24(25,26)27/h4-8,18-19H,9,11,31H2,1-3H3/t18-,19+/m0/s1
InChIKeyKKJDAOCBMTWJPY-RBUKOAKNSA-N
XLogP4.37
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.37
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

tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6566384
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
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 (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
CID 23990954
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
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
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 92509007
6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 16761142
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6560554
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1086133

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1250162) is tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C1.
What is the InChIKey of tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is KKJDAOCBMTWJPY-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-22(2,3)34-21(33)32-9-8-16-17(10-28)20(31)23(12-29,13-30)19(18(16)11-32)14-4-6-15(7-5-14)24(25,26)27/h4-8,18-19H,9,11,31H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 469.47 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1250162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).