ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate

C21H19N7O3 — CID 162644794

IUPACethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIInChI=1S/C21H19N7O3/c1-3-30-20(29)16(13-8-5-4-6-9-13)22-21-24-17-14(12-27(2)25-17)19-23-18(26-28(19)21)15-10-7-11-31-15/h4-12,16H,3H2,1-2H3,(H,22,24,25)
InChIKeyYWPXUUWVCDDDOD-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate

ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate (PubChem CID 162644794) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate
PubChem CID162644794
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Nameethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIInChI=1S/C21H19N7O3/c1-3-30-20(29)16(13-8-5-4-6-9-13)22-21-24-17-14(12-27(2)25-17)19-23-18(26-28(19)21)15-10-7-11-31-15/h4-12,16H,3H2,1-2H3,(H,22,24,25)
InChIKeyYWPXUUWVCDDDOD-UHFFFAOYSA-N
XLogP2.99
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate 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 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate (CID 162644794) is ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate is CCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1.
What is the InChIKey of ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate?
The InChIKey is YWPXUUWVCDDDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-3-30-20(29)16(13-8-5-4-6-9-13)22-21-24-17-14(12-27(2)25-17)19-23-18(26-28(19)21)15-10-7-11-31-15/h4-12,16H,3H2,1-2H3,(H,22,24,25).
What are the key properties of ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate?
ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate has a molecular weight of 417.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-2-phenylacetate is sourced from PubChem (CID 162644794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).