ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C26H29N5O4 — CID 660713

IUPACethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1
InChIInChI=1S/C26H29N5O4/c1-5-33-22-11-17(7-8-21(22)35-16(3)4)23-20-13-31(25(32)34-6-2)10-9-18(20)19(12-27)24(30)26(23,14-28)15-29/h7-9,11,16,20,23H,5-6,10,13,30H2,1-4H3/t20-,23+/m0/s1
InChIKeyZUXPMPJPHIJOFZ-NZQKXSOJSA-N
MW475.55 g/mol
LogP3.75
Rot. Bonds6

About ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 660713) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID660713
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1
InChIInChI=1S/C26H29N5O4/c1-5-33-22-11-17(7-8-21(22)35-16(3)4)23-20-13-31(25(32)34-6-2)10-9-18(20)19(12-27)24(30)26(23,14-28)15-29/h7-9,11,16,20,23H,5-6,10,13,30H2,1-4H3/t20-,23+/m0/s1
InChIKeyZUXPMPJPHIJOFZ-NZQKXSOJSA-N
XLogP3.75
TPSA145.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 660713) is ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1.
What is the InChIKey of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is ZUXPMPJPHIJOFZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-5-33-22-11-17(7-8-21(22)35-16(3)4)23-20-13-31(25(32)34-6-2)10-9-18(20)19(12-27)24(30)26(23,14-28)15-29/h7-9,11,16,20,23H,5-6,10,13,30H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 660713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).