ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate

C48H52N6O5 — CID 160616152

About ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate

ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate (PubChem CID 160616152) has the molecular formula C48H52N6O5 and a molecular weight of 792.98 g/mol. Its IUPAC name is ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate
• PubChem CID: 160616152
• Molecular Formula: C48H52N6O5
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.40
• IUPAC Name: ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate
• SMILES: CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CC(=O)Nc1ccccc1-3.CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCNc1ccccc1-3
• InChI: InChI=1S/C24H25N3O3.C24H27N3O2/c1-2-30-24(29)19-13-12-17-21(15-8-4-3-5-9-15)22-16-10-6-7-11-18(16)25-20(28)14-27(22)23(17)26-19;1-2-29-24(28)20-13-12-18-21(16-8-4-3-5-9-16)22-17-10-6-7-11-19(17)25-14-15-27(22)23(18)26-20/h6-7,10-13,15H,2-5,8-9,14H2,1H3,(H,25,28);6-7,10-13,16,25H,2-5,8-9,14-15H2,1H3
• InChIKey: RGCRYZWAKJPKKC-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?

The IUPAC name of ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate (CID 160616152) is ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate.

What is the SMILES notation for ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?

The canonical SMILES for ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate is CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CC(=O)Nc1ccccc1-3.CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCNc1ccccc1-3.

What is the InChIKey of ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?

The InChIKey is RGCRYZWAKJPKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.C24H27N3O2/c1-2-30-24(29)19-13-12-17-21(15-8-4-3-5-9-15)22-16-10-6-7-11-18(16)25-20(28)14-27(22)23(17)26-19;1-2-29-24(28)20-13-12-18-21(16-8-4-3-5-9-16)22-17-10-6-7-11-19(17)25-14-15-27(22)23(18)26-20/h6-7,10-13,15H,2-5,8-9,14H2,1H3,(H,25,28);6-7,10-13,16,25H,2-5,8-9,14-15H2,1H3.

What are the key properties of ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate?

ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate has a molecular weight of 792.98 g/mol, XLogP of 10.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 18-cyclohexyl-9-oxo-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;ethyl 18-cyclohexyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate is sourced from PubChem (CID 160616152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).