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

C14H15N3O2 — CID 25025677

IUPACethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C)nc23)n1C
InChIInChI=1S/C14H15N3O2/c1-4-19-14(18)12-7-10-11(16(12)3)5-6-17-8-9(2)15-13(10)17/h5-8H,4H2,1-3H3
InChIKeyKQQSGRPZTRMBEC-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.31
Rot. Bonds2

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

ethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 25025677) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID25025677
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C)nc23)n1C
InChIInChI=1S/C14H15N3O2/c1-4-19-14(18)12-7-10-11(16(12)3)5-6-17-8-9(2)15-13(10)17/h5-8H,4H2,1-3H3
InChIKeyKQQSGRPZTRMBEC-UHFFFAOYSA-N
XLogP2.31
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 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 ethyl 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 ethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 25025677) is ethyl 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 ethyl 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 ethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1cc2c(ccn3cc(C)nc23)n1C.
What is the InChIKey of ethyl 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 KQQSGRPZTRMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-19-14(18)12-7-10-11(16(12)3)5-6-17-8-9(2)15-13(10)17/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 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 257.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 25025677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).