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

C17H17N7O3 — CID 146327842

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

ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate (PubChem CID 146327842) has the molecular formula C17H17N7O3 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate.

Molecular Properties

• Compound Name: ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate
• PubChem CID: 146327842
• Molecular Formula: C17H17N7O3
• Molecular Weight: 367.37 g/mol
• Exact Mass: 367.14
• IUPAC Name: ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate
• SMILES: CCOC(=O)C(C1CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
• InChI: InChI=1S/C17H17N7O3/c1-2-26-16(25)12(9-5-6-9)23-8-10-13(21-23)20-17(18)24-15(10)19-14(22-24)11-4-3-7-27-11/h3-4,7-9,12H,2,5-6H2,1H3,(H2,18,20,21)
• InChIKey: SUYBALYWALLSQF-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 126.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.37
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate?

The IUPAC name of ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate (CID 146327842) is ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate.

What is the SMILES notation for ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate?

The canonical SMILES for ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate is CCOC(=O)C(C1CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.

What is the InChIKey of ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate?

The InChIKey is SUYBALYWALLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3/c1-2-26-16(25)12(9-5-6-9)23-8-10-13(21-23)20-17(18)24-15(10)19-14(22-24)11-4-3-7-27-11/h3-4,7-9,12H,2,5-6H2,1H3,(H2,18,20,21).

What are the key properties of ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate?

ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate has a molecular weight of 367.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate is sourced from PubChem (CID 146327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).