1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C62H54F3N11O2 — CID 90757538

About 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 90757538) has the molecular formula C62H54F3N11O2 and a molecular weight of 1042.18 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 90757538
• Molecular Formula: C62H54F3N11O2
• Molecular Weight: 1042.18 g/mol
• Exact Mass: 1041.44
• IUPAC Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
• SMILES: Cc1cc(-n2c(=O)ccc3cnc4c(CN5CCN(Cc6ccc(-n7c(=O)ccc8cnc9ccc(-c%10cnc%11ccccc%11c%10)cc9c87)cc6C(F)(F)F)CC5)cc(-c5cn[nH]c5)cc4c32)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C62H54F3N11O2/c1-39-25-50(12-7-44(39)36-72-19-17-71(2)18-20-72)75-57(77)16-11-43-32-68-59-48(27-46(29-53(59)61(43)75)49-34-69-70-35-49)38-74-23-21-73(22-24-74)37-45-8-13-51(30-54(45)62(63,64)65)76-58(78)15-10-42-31-67-56-14-9-40(28-52(56)60(42)76)47-26-41-5-3-4-6-55(41)66-33-47/h3-16,25-35H,17-24,36-38H2,1-2H3,(H,69,70)
• InChIKey: ZKLIFKDYKYXXSB-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 124.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.18
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 90757538) is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4c(CN5CCN(Cc6ccc(-n7c(=O)ccc8cnc9ccc(-c%10cnc%11ccccc%11c%10)cc9c87)cc6C(F)(F)F)CC5)cc(-c5cn[nH]c5)cc4c32)ccc1CN1CCN(C)CC1.

What is the InChIKey of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

The InChIKey is ZKLIFKDYKYXXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54F3N11O2/c1-39-25-50(12-7-44(39)36-72-19-17-71(2)18-20-72)75-57(77)16-11-43-32-68-59-48(27-46(29-53(59)61(43)75)49-34-69-70-35-49)38-74-23-21-73(22-24-74)37-45-8-13-51(30-54(45)62(63,64)65)76-58(78)15-10-42-31-67-56-14-9-40(28-52(56)60(42)76)47-26-41-5-3-4-6-55(41)66-33-47/h3-16,25-35H,17-24,36-38H2,1-2H3,(H,69,70).

What are the key properties of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 1042.18 g/mol, XLogP of 10.39, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-[[4-[[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 90757538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).