methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

C21H23N3O2 — CID 23653242

IUPACmethyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCOC(=O)C1Cc2c(n(C)c3ncc(C)cc23)C(Cc2ccccc2)N1
InChIInChI=1S/C21H23N3O2/c1-13-9-16-15-11-18(21(25)26-3)23-17(10-14-7-5-4-6-8-14)19(15)24(2)20(16)22-12-13/h4-9,12,17-18,23H,10-11H2,1-3H3
InChIKeyFVSZSXRRIQFVJT-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.85
Rot. Bonds3

About methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (PubChem CID 23653242) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
PubChem CID23653242
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCOC(=O)C1Cc2c(n(C)c3ncc(C)cc23)C(Cc2ccccc2)N1
InChIInChI=1S/C21H23N3O2/c1-13-9-16-15-11-18(21(25)26-3)23-17(10-14-7-5-4-6-8-14)19(15)24(2)20(16)22-12-13/h4-9,12,17-18,23H,10-11H2,1-3H3
InChIKeyFVSZSXRRIQFVJT-UHFFFAOYSA-N
XLogP2.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-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 methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The IUPAC name of methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (CID 23653242) is methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.
What is the SMILES notation for methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The canonical SMILES for methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is COC(=O)C1Cc2c(n(C)c3ncc(C)cc23)C(Cc2ccccc2)N1.
What is the InChIKey of methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The InChIKey is FVSZSXRRIQFVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-9-16-15-11-18(21(25)26-3)23-17(10-14-7-5-4-6-8-14)19(15)24(2)20(16)22-12-13/h4-9,12,17-18,23H,10-11H2,1-3H3.
What are the key properties of methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is sourced from PubChem (CID 23653242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).