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

C25H27N5O4 — CID 660435

IUPACethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC)c(OCC)c3)[C@H]2C1
InChIInChI=1S/C25H27N5O4/c1-4-32-20-8-7-16(11-21(20)33-5-2)22-19-13-30(24(31)34-6-3)10-9-17(19)18(12-26)23(29)25(22,14-27)15-28/h7-9,11,19,22H,4-6,10,13,29H2,1-3H3/t19-,22+/m0/s1
InChIKeyNIQAXCHQFHHGOT-SIKLNZKXSA-N
MW461.52 g/mol
LogP3.37
Rot. Bonds6

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

ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 660435) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID660435
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Nameethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC)c(OCC)c3)[C@H]2C1
InChIInChI=1S/C25H27N5O4/c1-4-32-20-8-7-16(11-21(20)33-5-2)22-19-13-30(24(31)34-6-3)10-9-17(19)18(12-26)23(29)25(22,14-27)15-28/h7-9,11,19,22H,4-6,10,13,29H2,1-3H3/t19-,22+/m0/s1
InChIKeyNIQAXCHQFHHGOT-SIKLNZKXSA-N
XLogP3.37
TPSA145.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 660435) is ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCC)c(OCC)c3)[C@H]2C1.
What is the InChIKey of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is NIQAXCHQFHHGOT-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-32-20-8-7-16(11-21(20)33-5-2)22-19-13-30(24(31)34-6-3)10-9-17(19)18(12-26)23(29)25(22,14-27)15-28/h7-9,11,19,22H,4-6,10,13,29H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.37, 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-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 660435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).