ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate

C22H20N8O4 — CID 11282593

IUPACethyl 2-[4-[[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]carbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C22H20N8O4/c1-3-33-17(31)11-13-6-8-14(9-7-13)23-22(32)26-21-25-18-15(12-29(2)27-18)20-24-19(28-30(20)21)16-5-4-10-34-16/h4-10,12H,3,11H2,1-2H3,(H2,23,25,26,27,32)
InChIKeyITXJPDGGAJBZGX-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate

ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate (PubChem CID 11282593) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[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]carbamoylamino]phenyl]acetate
PubChem CID11282593
Molecular FormulaC22H20N8O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Nameethyl 2-[4-[[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]carbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C22H20N8O4/c1-3-33-17(31)11-13-6-8-14(9-7-13)23-22(32)26-21-25-18-15(12-29(2)27-18)20-24-19(28-30(20)21)16-5-4-10-34-16/h4-10,12H,3,11H2,1-2H3,(H2,23,25,26,27,32)
InChIKeyITXJPDGGAJBZGX-UHFFFAOYSA-N
XLogP3.02
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate (CID 11282593) is ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate?
The InChIKey is ITXJPDGGAJBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O4/c1-3-33-17(31)11-13-6-8-14(9-7-13)23-22(32)26-21-25-18-15(12-29(2)27-18)20-24-19(28-30(20)21)16-5-4-10-34-16/h4-10,12H,3,11H2,1-2H3,(H2,23,25,26,27,32).
What are the key properties of ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate?
ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate has a molecular weight of 460.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[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]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 11282593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).