methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate

C23H23N5O2 — CID 3156188

IUPACmethyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
SMILESCCCN1CC=C2C(C1)C(c1ccc(C(=O)OC)cc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C23H23N5O2/c1-3-9-28-10-8-19-18(12-28)20(15-4-6-16(7-5-15)22(29)30-2)17(11-24)21(27)23(19,13-25)14-26/h4-8,18,20H,3,9-10,12,27H2,1-2H3
InChIKeyUSDIPFAPKZSUDR-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.61
Rot. Bonds4

About methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate

methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate (PubChem CID 3156188) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
PubChem CID3156188
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Namemethyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
SMILESCCCN1CC=C2C(C1)C(c1ccc(C(=O)OC)cc1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C23H23N5O2/c1-3-9-28-10-8-19-18(12-28)20(15-4-6-16(7-5-15)22(29)30-2)17(11-24)21(27)23(19,13-25)14-26/h4-8,18,20H,3,9-10,12,27H2,1-2H3
InChIKeyUSDIPFAPKZSUDR-UHFFFAOYSA-N
XLogP2.61
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
The IUPAC name of methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate (CID 3156188) is methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate.
What is the SMILES notation for methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
The canonical SMILES for methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate is CCCN1CC=C2C(C1)C(c1ccc(C(=O)OC)cc1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
The InChIKey is USDIPFAPKZSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-9-28-10-8-19-18(12-28)20(15-4-6-16(7-5-15)22(29)30-2)17(11-24)21(27)23(19,13-25)14-26/h4-8,18,20H,3,9-10,12,27H2,1-2H3.
What are the key properties of methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate has a molecular weight of 401.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-amino-5,5,7-tricyano-2-propyl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate is sourced from PubChem (CID 3156188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).