1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C128H110F12N20O6 — CID 158348825

About 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 158348825) has the molecular formula C128H110F12N20O6 and a molecular weight of 2252.40 g/mol. Its IUPAC name is 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 158348825
• Molecular Formula: C128H110F12N20O6
• Molecular Weight: 2252.40 g/mol
• Exact Mass: 2250.87
• IUPAC Name: 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: CCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.Cc1cc(C)cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)c1.O=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.O=c1ccc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H30F3N5O2.C32H30F3N7O.C31H27F3N4O.C29H23F3N4O2/c1-2-5-33(45)43-16-14-42(15-17-43)32-12-10-27(20-29(32)36(37,38)39)44-34(46)13-9-25-21-41-31-11-8-23(19-28(31)35(25)44)26-18-24-6-3-4-7-30(24)40-22-26;33-32(34,35)26-18-24(4-6-28(26)40-13-9-36-10-14-40)42-30(43)8-3-23-20-38-27-5-1-21(17-25(27)31(23)42)22-2-7-29(39-19-22)41-15-11-37-12-16-41;1-19-13-20(2)15-23(14-19)21-3-6-27-25(16-21)30-22(18-36-27)4-8-29(39)38(30)24-5-7-28(26(17-24)31(32,33)34)37-11-9-35-10-12-37;30-29(31,32)24-16-21(5-9-26(24)35-13-11-33-12-14-35)36-27(38)10-4-20-17-34-25-8-3-19(15-23(25)28(20)36)18-1-6-22(37)7-2-18/h3-4,6-13,18-22H,2,5,14-17H2,1H3;1-8,17-20,36-37H,9-16H2;3-8,13-18,35H,9-12H2,1-2H3;1-10,15-17,33,37H,11-14H2
• InChIKey: GSBIJYJARKKTFR-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 270.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.40
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 158348825) is 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.Cc1cc(C)cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)c1.O=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.O=c1ccc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is GSBIJYJARKKTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N5O2.C32H30F3N7O.C31H27F3N4O.C29H23F3N4O2/c1-2-5-33(45)43-16-14-42(15-17-43)32-12-10-27(20-29(32)36(37,38)39)44-34(46)13-9-25-21-41-31-11-8-23(19-28(31)35(25)44)26-18-24-6-3-4-7-30(24)40-22-26;33-32(34,35)26-18-24(4-6-28(26)40-13-9-36-10-14-40)42-30(43)8-3-23-20-38-27-5-1-21(17-25(27)31(23)42)22-2-7-29(39-19-22)41-15-11-37-12-16-41;1-19-13-20(2)15-23(14-19)21-3-6-27-25(16-21)30-22(18-36-27)4-8-29(39)38(30)24-5-7-28(26(17-24)31(32,33)34)37-11-9-35-10-12-37;30-29(31,32)24-16-21(5-9-26(24)35-13-11-33-12-14-35)36-27(38)10-4-20-17-34-25-8-3-19(15-23(25)28(20)36)18-1-6-22(37)7-2-18/h3-4,6-13,18-22H,2,5,14-17H2,1H3;1-8,17-20,36-37H,9-16H2;3-8,13-18,35H,9-12H2,1-2H3;1-10,15-17,33,37H,11-14H2.

What are the key properties of 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 2252.40 g/mol, XLogP of 23.25, 15 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;9-(3,5-dimethylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(6-piperazin-1-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 158348825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).