methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate

C27H23N5O2 — CID 11838473

IUPACmethyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C27H23N5O2/c1-34-26(33)20-9-7-19(8-10-20)24-23-15-32(14-18-5-3-2-4-6-18)12-11-21(23)22(13-28)25(31)27(24,16-29)17-30/h2-11,23-24H,12,14-15,31H2,1H3/t23-,24+/m0/s1
InChIKeyRAIQHHAYLDMDRD-BJKOFHAPSA-N
MW449.51 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate

methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate (PubChem CID 11838473) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
PubChem CID11838473
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Namemethyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C27H23N5O2/c1-34-26(33)20-9-7-19(8-10-20)24-23-15-32(14-18-5-3-2-4-6-18)12-11-21(23)22(13-28)25(31)27(24,16-29)17-30/h2-11,23-24H,12,14-15,31H2,1H3/t23-,24+/m0/s1
InChIKeyRAIQHHAYLDMDRD-BJKOFHAPSA-N
XLogP3.40
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.40
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 methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
The IUPAC name of methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate (CID 11838473) is methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
The canonical SMILES for methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate is COC(=O)c1ccc([C@@H]2[C@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
The InChIKey is RAIQHHAYLDMDRD-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-34-26(33)20-9-7-19(8-10-20)24-23-15-32(14-18-5-3-2-4-6-18)12-11-21(23)22(13-28)25(31)27(24,16-29)17-30/h2-11,23-24H,12,14-15,31H2,1H3/t23-,24+/m0/s1.
What are the key properties of methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate?
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate has a molecular weight of 449.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate is sourced from PubChem (CID 11838473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).