ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate

C17H19N5O2 — CID 10663820

IUPACethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIInChI=1S/C17H19N5O2/c1-2-24-17(23)21-11-9-20(10-12-21)16-14-6-4-8-22(14)15-13(19-16)5-3-7-18-15/h3-8H,2,9-12H2,1H3
InChIKeyURLYEVZCOFLWKV-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.16
Rot. Bonds2

About ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate

ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate (PubChem CID 10663820) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate
PubChem CID10663820
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Nameethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIInChI=1S/C17H19N5O2/c1-2-24-17(23)21-11-9-20(10-12-21)16-14-6-4-8-22(14)15-13(19-16)5-3-7-18-15/h3-8H,2,9-12H2,1H3
InChIKeyURLYEVZCOFLWKV-UHFFFAOYSA-N
XLogP2.16
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate (CID 10663820) is ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1.
What is the InChIKey of ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate?
The InChIKey is URLYEVZCOFLWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-2-24-17(23)21-11-9-20(10-12-21)16-14-6-4-8-22(14)15-13(19-16)5-3-7-18-15/h3-8H,2,9-12H2,1H3.
What are the key properties of ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate?
ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 10663820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).