methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate

C23H21N5O2 — CID 3156387

IUPACmethyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3C(=CC4CCC3N4C)C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C23H21N5O2/c1-28-15-7-8-18(28)19-16(9-15)17(10-24)21(27)23(11-25,12-26)20(19)13-3-5-14(6-4-13)22(29)30-2/h3-6,9,15,18-20H,7-8,27H2,1-2H3
InChIKeyKBLRNVGKQOQYOE-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.36
Rot. Bonds2

About methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate

methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate (PubChem CID 3156387) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate
PubChem CID3156387
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Namemethyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3C(=CC4CCC3N4C)C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C23H21N5O2/c1-28-15-7-8-18(28)19-16(9-15)17(10-24)21(27)23(11-25,12-26)20(19)13-3-5-14(6-4-13)22(29)30-2/h3-6,9,15,18-20H,7-8,27H2,1-2H3
InChIKeyKBLRNVGKQOQYOE-UHFFFAOYSA-N
XLogP2.36
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate 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 methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate?
The IUPAC name of methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate (CID 3156387) is methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate is COC(=O)c1ccc(C2C3C(=CC4CCC3N4C)C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate?
The InChIKey is KBLRNVGKQOQYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-28-15-7-8-18(28)19-16(9-15)17(10-24)21(27)23(11-25,12-26)20(19)13-3-5-14(6-4-13)22(29)30-2/h3-6,9,15,18-20H,7-8,27H2,1-2H3.
What are the key properties of methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate?
methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate has a molecular weight of 399.45 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-4,4,6-tricyano-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-dien-3-yl)benzoate is sourced from PubChem (CID 3156387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).