ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate

C20H20N4O2 — CID 118177559

IUPACethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)n1c(C)cc2c1ccc1nnc(C)n12
InChIInChI=1S/C20H20N4O2/c1-4-26-20(25)19(15-8-6-5-7-9-15)23-13(2)12-17-16(23)10-11-18-22-21-14(3)24(17)18/h5-12,19H,4H2,1-3H3
InChIKeyCDPBLWPUSFNPMU-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate

ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate (PubChem CID 118177559) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate
PubChem CID118177559
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nameethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)n1c(C)cc2c1ccc1nnc(C)n12
InChIInChI=1S/C20H20N4O2/c1-4-26-20(25)19(15-8-6-5-7-9-15)23-13(2)12-17-16(23)10-11-18-22-21-14(3)24(17)18/h5-12,19H,4H2,1-3H3
InChIKeyCDPBLWPUSFNPMU-UHFFFAOYSA-N
XLogP3.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate?
The IUPAC name of ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate (CID 118177559) is ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate is CCOC(=O)C(c1ccccc1)n1c(C)cc2c1ccc1nnc(C)n12.
What is the InChIKey of ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate?
The InChIKey is CDPBLWPUSFNPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-26-20(25)19(15-8-6-5-7-9-15)23-13(2)12-17-16(23)10-11-18-22-21-14(3)24(17)18/h5-12,19H,4H2,1-3H3.
What are the key properties of ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate?
ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate has a molecular weight of 348.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate is sourced from PubChem (CID 118177559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).