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

C15H17N3O2 — CID 135914627

IUPACethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C(C)C)nc23)[nH]1
InChIInChI=1S/C15H17N3O2/c1-4-20-15(19)12-7-10-11(16-12)5-6-18-8-13(9(2)3)17-14(10)18/h5-9,16H,4H2,1-3H3
InChIKeyJQEHAVVTBBRTNU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.12
Rot. Bonds3

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

ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135914627) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135914627
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C(C)C)nc23)[nH]1
InChIInChI=1S/C15H17N3O2/c1-4-20-15(19)12-7-10-11(16-12)5-6-18-8-13(9(2)3)17-14(10)18/h5-9,16H,4H2,1-3H3
InChIKeyJQEHAVVTBBRTNU-UHFFFAOYSA-N
XLogP3.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-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 ethyl 4-propan-2-yl-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-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135914627) is ethyl 4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)nc23)[nH]1.
What is the InChIKey of ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is JQEHAVVTBBRTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-20-15(19)12-7-10-11(16-12)5-6-18-8-13(9(2)3)17-14(10)18/h5-9,16H,4H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 135914627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).