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

C21H19N3O2 — CID 23653243

IUPACmethyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c3cc(C)cnc3n(C)c2c(Cc2ccccc2)n1
InChIInChI=1S/C21H19N3O2/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/h4-9,11-12H,10H2,1-3H3
InChIKeyQRFZNWRSZWLUGH-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.81
Rot. Bonds3

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

methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate (PubChem CID 23653243) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate
PubChem CID23653243
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate
SMILESCOC(=O)c1cc2c3cc(C)cnc3n(C)c2c(Cc2ccccc2)n1
InChIInChI=1S/C21H19N3O2/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/h4-9,11-12H,10H2,1-3H3
InChIKeyQRFZNWRSZWLUGH-UHFFFAOYSA-N
XLogP3.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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),2,4,6,10,12-hexaene-4-carboxylate?
The IUPAC name of methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate (CID 23653243) is methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-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),2,4,6,10,12-hexaene-4-carboxylate?
The canonical SMILES for methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate is COC(=O)c1cc2c3cc(C)cnc3n(C)c2c(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),2,4,6,10,12-hexaene-4-carboxylate?
The InChIKey is QRFZNWRSZWLUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/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/h4-9,11-12H,10H2,1-3H3.
What are the key properties of methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate?
methyl 6-benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 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),2,4,6,10,12-hexaene-4-carboxylate is sourced from PubChem (CID 23653243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).