ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C22H19F2N5O3 — CID 5258774

IUPACethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3OC(F)F)C2C1
InChIInChI=1S/C22H19F2N5O3/c1-2-31-21(30)29-8-7-13-15(9-25)19(28)22(11-26,12-27)18(16(13)10-29)14-5-3-4-6-17(14)32-20(23)24/h3-7,16,18,20H,2,8,10,28H2,1H3
InChIKeyZOMLDHZQMQPVOO-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.17
Rot. Bonds4

About ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 5258774) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID5258774
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Nameethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3OC(F)F)C2C1
InChIInChI=1S/C22H19F2N5O3/c1-2-31-21(30)29-8-7-13-15(9-25)19(28)22(11-26,12-27)18(16(13)10-29)14-5-3-4-6-17(14)32-20(23)24/h3-7,16,18,20H,2,8,10,28H2,1H3
InChIKeyZOMLDHZQMQPVOO-UHFFFAOYSA-N
XLogP3.17
TPSA136.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
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-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1086133
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821
(8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 665284
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3786193
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1089685
benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3602560
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 ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 5258774) is ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3OC(F)F)C2C1.
What is the InChIKey of ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is ZOMLDHZQMQPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-2-31-21(30)29-8-7-13-15(9-25)19(28)22(11-26,12-27)18(16(13)10-29)14-5-3-4-6-17(14)32-20(23)24/h3-7,16,18,20H,2,8,10,28H2,1H3.
What are the key properties of ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 5258774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).