methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C13H13N3O2 — CID 25025676

IUPACmethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1cc2c(ccn3cc(C)nc23)n1C
InChIInChI=1S/C13H13N3O2/c1-8-7-16-5-4-10-9(12(16)14-8)6-11(15(10)2)13(17)18-3/h4-7H,1-3H3
InChIKeyAPLFAINZUNDPCM-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.92
Rot. Bonds1

About methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 25025676) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID25025676
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1cc2c(ccn3cc(C)nc23)n1C
InChIInChI=1S/C13H13N3O2/c1-8-7-16-5-4-10-9(12(16)14-8)6-11(15(10)2)13(17)18-3/h4-7H,1-3H3
InChIKeyAPLFAINZUNDPCM-UHFFFAOYSA-N
XLogP1.92
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 25025676) is methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1cc2c(ccn3cc(C)nc23)n1C.
What is the InChIKey of methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is APLFAINZUNDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-7-16-5-4-10-9(12(16)14-8)6-11(15(10)2)13(17)18-3/h4-7H,1-3H3.
What are the key properties of methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 25025676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).