diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate

C24H23N3O4 — CID 177492288

About diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate

diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate (PubChem CID 177492288) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate
• PubChem CID: 177492288
• Molecular Formula: C24H23N3O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.17
• IUPAC Name: diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate
• SMILES: CCOC(=O)c1cc2ccc3c(c2[nH]1)c1c2[nH]c(C(=O)OCC)cc2ccc1n3CC
• InChI: InChI=1S/C24H23N3O4/c1-4-27-17-9-7-13-11-15(23(28)30-5-2)25-21(13)19(17)20-18(27)10-8-14-12-16(26-22(14)20)24(29)31-6-3/h7-12,25-26H,4-6H2,1-3H3
• InChIKey: ZTLJMGRHEOVXSZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate?

The IUPAC name of diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate (CID 177492288) is diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate.

What is the SMILES notation for diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate?

The canonical SMILES for diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate is CCOC(=O)c1cc2ccc3c(c2[nH]1)c1c2[nH]c(C(=O)OCC)cc2ccc1n3CC.

What is the InChIKey of diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate?

The InChIKey is ZTLJMGRHEOVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-4-27-17-9-7-13-11-15(23(28)30-5-2)25-21(13)19(17)20-18(27)10-8-14-12-16(26-22(14)20)24(29)31-6-3/h7-12,25-26H,4-6H2,1-3H3.

What are the key properties of diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate?

diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate has a molecular weight of 417.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate is sourced from PubChem (CID 177492288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).