ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C23H23N5O3 — CID 660115

IUPACethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3OCC)[C@H]2C1
InChIInChI=1S/C23H23N5O3/c1-3-30-19-8-6-5-7-16(19)20-18-12-28(22(29)31-4-2)10-9-15(18)17(11-24)21(27)23(20,13-25)14-26/h5-9,18,20H,3-4,10,12,27H2,1-2H3/t18-,20+/m0/s1
InChIKeyZNFNTFBRASLXIW-AZUAARDMSA-N
MW417.47 g/mol
LogP2.97
Rot. Bonds4

About ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 660115) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID660115
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Nameethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3OCC)[C@H]2C1
InChIInChI=1S/C23H23N5O3/c1-3-30-19-8-6-5-7-16(19)20-18-12-28(22(29)31-4-2)10-9-15(18)17(11-24)21(27)23(20,13-25)14-26/h5-9,18,20H,3-4,10,12,27H2,1-2H3/t18-,20+/m0/s1
InChIKeyZNFNTFBRASLXIW-AZUAARDMSA-N
XLogP2.97
TPSA136.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 660115) is ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3OCC)[C@H]2C1.
What is the InChIKey of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is ZNFNTFBRASLXIW-AZUAARDMSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-30-19-8-6-5-7-16(19)20-18-12-28(22(29)31-4-2)10-9-15(18)17(11-24)21(27)23(20,13-25)14-26/h5-9,18,20H,3-4,10,12,27H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 660115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).