1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C140H119F12N23O9 — CID 159153291

About 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 159153291) has the molecular formula C140H119F12N23O9 and a molecular weight of 2495.62 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 159153291
• Molecular Formula: C140H119F12N23O9
• Molecular Weight: 2495.62 g/mol
• Exact Mass: 2493.94
• IUPAC Name: 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: CC(=O)N1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.CC(C)C(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.COc1nc(C)ncc1-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2c1
• InChI: InChI=1S/C40H36F3N7O3.C36H30F3N5O2.C35H28F3N5O2.C29H25F3N6O2/c1-26(51)47-14-12-46(13-15-47)25-38(53)49-18-16-48(17-19-49)36-10-8-31(22-33(36)40(41,42)43)50-37(52)11-7-29-23-45-35-9-6-27(21-32(35)39(29)50)30-20-28-4-2-3-5-34(28)44-24-30;1-22(2)35(46)43-15-13-42(14-16-43)32-11-9-27(19-29(32)36(37,38)39)44-33(45)12-8-25-20-41-31-10-7-23(18-28(31)34(25)44)26-17-24-5-3-4-6-30(24)40-21-26;1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25;1-17-34-16-22(28(36-17)40-2)18-3-6-24-21(13-18)27-19(15-35-24)4-8-26(39)38(27)20-5-7-25(23(14-20)29(30,31)32)37-11-9-33-10-12-37/h2-11,20-24H,12-19,25H2,1H3;3-12,17-22H,13-16H2,1-2H3;3-12,17-21H,2,13-16H2,1H3;3-8,13-16,33H,9-12H2,1-2H3
• InChIKey: KJOQOESRZXWOED-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 322.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.62
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 159153291) is 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CC(=O)N1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.CC(C)C(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.COc1nc(C)ncc1-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2c1.

What is the InChIKey of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is KJOQOESRZXWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N7O3.C36H30F3N5O2.C35H28F3N5O2.C29H25F3N6O2/c1-26(51)47-14-12-46(13-15-47)25-38(53)49-18-16-48(17-19-49)36-10-8-31(22-33(36)40(41,42)43)50-37(52)11-7-29-23-45-35-9-6-27(21-32(35)39(29)50)30-20-28-4-2-3-5-34(28)44-24-30;1-22(2)35(46)43-15-13-42(14-16-43)32-11-9-27(19-29(32)36(37,38)39)44-33(45)12-8-25-20-41-31-10-7-23(18-28(31)34(25)44)26-17-24-5-3-4-6-30(24)40-21-26;1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25;1-17-34-16-22(28(36-17)40-2)18-3-6-24-21(13-18)27-19(15-35-24)4-8-26(39)38(27)20-5-7-25(23(14-20)29(30,31)32)37-11-9-33-10-12-37/h2-11,20-24H,12-19,25H2,1H3;3-12,17-22H,13-16H2,1-2H3;3-12,17-21H,2,13-16H2,1H3;3-8,13-16,33H,9-12H2,1-2H3.

What are the key properties of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 2495.62 g/mol, XLogP of 24.24, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 159153291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).