ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C20H19N5O3 — CID 1086133

IUPACethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C)o3)[C@H]2C1
InChIInChI=1S/C20H19N5O3/c1-3-27-19(26)25-7-6-13-14(8-21)18(24)20(10-22,11-23)17(15(13)9-25)16-5-4-12(2)28-16/h4-6,15,17H,3,7,9,24H2,1-2H3/t15-,17+/m0/s1
InChIKeyWPVQPXRSHYKSNH-DOTOQJQBSA-N
MW377.40 g/mol
LogP2.47
Rot. Bonds2

About ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1086133) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1086133
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Nameethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C)o3)[C@H]2C1
InChIInChI=1S/C20H19N5O3/c1-3-27-19(26)25-7-6-13-14(8-21)18(24)20(10-22,11-23)17(15(13)9-25)16-5-4-12(2)28-16/h4-6,15,17H,3,7,9,24H2,1-2H3/t15-,17+/m0/s1
InChIKeyWPVQPXRSHYKSNH-DOTOQJQBSA-N
XLogP2.47
TPSA140.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5258774
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821
ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6964910
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
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1086133) is ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C)o3)[C@H]2C1.
What is the InChIKey of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is WPVQPXRSHYKSNH-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-3-27-19(26)25-7-6-13-14(8-21)18(24)20(10-22,11-23)17(15(13)9-25)16-5-4-12(2)28-16/h4-6,15,17H,3,7,9,24H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).