5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate

C111H110N18O9 — CID 158504457

About 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate

5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate (PubChem CID 158504457) has the molecular formula C111H110N18O9 and a molecular weight of 1840.22 g/mol. Its IUPAC name is 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate.

Molecular Properties

• Compound Name: 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate
• PubChem CID: 158504457
• Molecular Formula: C111H110N18O9
• Molecular Weight: 1840.22 g/mol
• Exact Mass: 1838.87
• IUPAC Name: 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate
• SMILES: CC(=O)Oc1ccc(-c2nc3[nH]cc(C)c3c3c2c(=O)[nH]c2cc(N4CCCCC4)ccc23)cc1.CCOc1ccc(-c2nc3[nH]cc(C)c3c3c2c(=O)[nH]c2cc(N4CCCCC4)ccc23)cc1.CCOc1ccc(-c2nc3[nH]cc(C)c3c3c2c(=O)[nH]c2cc(N4CCN(N)CC4)ccc23)cc1.CCn1c(=O)c2c(-c3ccc(O)cc3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21
• InChI: InChI=1S/C28H26N4O3.2C28H28N4O2.C27H28N6O2/c1-16-15-29-27-23(16)24-21-11-8-19(32-12-4-3-5-13-32)14-22(21)30-28(34)25(24)26(31-27)18-6-9-20(10-7-18)35-17(2)33;1-3-32-22-15-19(31-13-5-4-6-14-31)9-12-21(22)24-23-17(2)16-29-27(23)30-26(25(24)28(32)34)18-7-10-20(33)11-8-18;1-3-34-20-10-7-18(8-11-20)26-25-24(23-17(2)16-29-27(23)31-26)21-12-9-19(15-22(21)30-28(25)33)32-13-5-4-6-14-32;1-3-35-19-7-4-17(5-8-19)25-24-23(22-16(2)15-29-26(22)31-25)20-9-6-18(14-21(20)30-27(24)34)32-10-12-33(28)13-11-32/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,29,31)(H,30,34);7-12,15-16,33H,3-6,13-14H2,1-2H3,(H,29,30);7-12,15-16H,3-6,13-14H2,1-2H3,(H,29,31)(H,30,33);4-9,14-15H,3,10-13,28H2,1-2H3,(H,29,31)(H,30,34)
• InChIKey: HKHLZNYNDIJODH-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 342.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.22
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

The IUPAC name of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate (CID 158504457) is 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate.

What is the SMILES notation for 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

The canonical SMILES for 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc3[nH]cc(C)c3c3c2c(=O)[nH]c2cc(N4CCCCC4)ccc23)cc1.CCOc1ccc(-c2nc3[nH]cc(C)c3c3c2c(=O)[nH]c2cc(N4CCCCC4)ccc23)cc1.CCOc1ccc(-c2nc3[nH]cc(C)c3c3c2c(=O)[nH]c2cc(N4CCN(N)CC4)ccc23)cc1.CCn1c(=O)c2c(-c3ccc(O)cc3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21.

What is the InChIKey of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

The InChIKey is HKHLZNYNDIJODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3.2C28H28N4O2.C27H28N6O2/c1-16-15-29-27-23(16)24-21-11-8-19(32-12-4-3-5-13-32)14-22(21)30-28(34)25(24)26(31-27)18-6-9-20(10-7-18)35-17(2)33;1-3-32-22-15-19(31-13-5-4-6-14-31)9-12-21(22)24-23-17(2)16-29-27(23)30-26(25(24)28(32)34)18-7-10-20(33)11-8-18;1-3-34-20-10-7-18(8-11-20)26-25-24(23-17(2)16-29-27(23)31-26)21-12-9-19(15-22(21)30-28(25)33)32-13-5-4-6-14-32;1-3-35-19-7-4-17(5-8-19)25-24-23(22-16(2)15-29-26(22)31-25)20-9-6-18(14-21(20)30-27(24)34)32-10-12-33(28)13-11-32/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,29,31)(H,30,34);7-12,15-16,33H,3-6,13-14H2,1-2H3,(H,29,30);7-12,15-16H,3-6,13-14H2,1-2H3,(H,29,31)(H,30,33);4-9,14-15H,3,10-13,28H2,1-2H3,(H,29,31)(H,30,34).

What are the key properties of 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate has a molecular weight of 1840.22 g/mol, XLogP of 21.02, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminopiperazin-1-yl)-11-(4-ethoxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-ethoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;8-ethyl-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate is sourced from PubChem (CID 158504457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).