5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one

C96H111N13O16 — CID 159367407

About 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one

5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (PubChem CID 159367407) has the molecular formula C96H111N13O16 and a molecular weight of 1703.02 g/mol. Its IUPAC name is 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one.

Molecular Properties

• Compound Name: 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
• PubChem CID: 159367407
• Molecular Formula: C96H111N13O16
• Molecular Weight: 1703.02 g/mol
• Exact Mass: 1701.83
• IUPAC Name: 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
• SMILES: CC(=O)c1cn2c(cc1=O)-c1c3cccc(OC4CCNCC4)c3nn1CC2C(C)(C)C.CC(=O)c1cn2c(cc1=O)-c1c3cccc(OC4COC4)c3nn1CC2C(C)(C)C.CC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC(O)CO)c3nn1CC2C(C)(C)C.CC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4CCCO4)c3nn1CC2C(C)(C)C
• InChI: InChI=1S/C25H30N4O3.C25H29N3O4.C23H27N3O5.C23H25N3O4/c1-15(30)18-13-28-19(12-20(18)31)24-17-6-5-7-21(32-16-8-10-26-11-9-16)23(17)27-29(24)14-22(28)25(2,3)4;1-15(29)18-12-27-19(11-20(18)30)24-17-8-5-9-21(32-14-16-7-6-10-31-16)23(17)26-28(24)13-22(27)25(2,3)4;1-13(28)16-9-25-17(8-18(16)30)22-15-6-5-7-19(31-12-14(29)11-27)21(15)24-26(22)10-20(25)23(2,3)4;1-13(27)16-9-25-17(8-18(16)28)22-15-6-5-7-19(30-14-11-29-12-14)21(15)24-26(22)10-20(25)23(2,3)4/h5-7,12-13,16,22,26H,8-11,14H2,1-4H3;5,8-9,11-12,16,22H,6-7,10,13-14H2,1-4H3;5-9,14,20,27,29H,10-12H2,1-4H3;5-9,14,20H,10-12H2,1-4H3
• InChIKey: LJHOGBRZGNNAKA-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 335.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.02
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?

The IUPAC name of 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one (CID 159367407) is 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one.

What is the SMILES notation for 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?

The canonical SMILES for 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is CC(=O)c1cn2c(cc1=O)-c1c3cccc(OC4CCNCC4)c3nn1CC2C(C)(C)C.CC(=O)c1cn2c(cc1=O)-c1c3cccc(OC4COC4)c3nn1CC2C(C)(C)C.CC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC(O)CO)c3nn1CC2C(C)(C)C.CC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4CCCO4)c3nn1CC2C(C)(C)C.

What is the InChIKey of 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?

The InChIKey is LJHOGBRZGNNAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C25H29N3O4.C23H27N3O5.C23H25N3O4/c1-15(30)18-13-28-19(12-20(18)31)24-17-6-5-7-21(32-16-8-10-26-11-9-16)23(17)27-29(24)14-22(28)25(2,3)4;1-15(29)18-12-27-19(11-20(18)30)24-17-8-5-9-21(32-14-16-7-6-10-31-16)23(17)26-28(24)13-22(27)25(2,3)4;1-13(28)16-9-25-17(8-18(16)30)22-15-6-5-7-19(31-12-14(29)11-27)21(15)24-26(22)10-20(25)23(2,3)4;1-13(27)16-9-25-17(8-18(16)28)22-15-6-5-7-19(30-14-11-29-12-14)21(15)24-26(22)10-20(25)23(2,3)4/h5-7,12-13,16,22,26H,8-11,14H2,1-4H3;5,8-9,11-12,16,22H,6-7,10,13-14H2,1-4H3;5-9,14,20,27,29H,10-12H2,1-4H3;5-9,14,20H,10-12H2,1-4H3.

What are the key properties of 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one?

5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one has a molecular weight of 1703.02 g/mol, XLogP of 13.87, 15 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-8-tert-butyl-13-(2,3-dihydroxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxetan-3-yloxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-(oxolan-2-ylmethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one;5-acetyl-8-tert-butyl-13-piperidin-4-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one is sourced from PubChem (CID 159367407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).