1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C39H35F3N6O2 — CID 46191693

About 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 46191693) has the molecular formula C39H35F3N6O2 and a molecular weight of 676.74 g/mol. Its IUPAC name is 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 46191693
• Molecular Formula: C39H35F3N6O2
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.28
• IUPAC Name: 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: CN1CCN(C(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C39H35F3N6O2/c1-45-16-18-47(19-17-45)38(50)25-12-14-46(15-13-25)35-10-8-30(22-32(35)39(40,41)42)48-36(49)11-7-28-23-44-34-9-6-26(21-31(34)37(28)48)29-20-27-4-2-3-5-33(27)43-24-29/h2-11,20-25H,12-19H2,1H3
• InChIKey: YXTKGNIJYAWDCG-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 46191693) is 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CN1CCN(C(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.

What is the InChIKey of 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is YXTKGNIJYAWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N6O2/c1-45-16-18-47(19-17-45)38(50)25-12-14-46(15-13-25)35-10-8-30(22-32(35)39(40,41)42)48-36(49)11-7-28-23-44-34-9-6-26(21-31(34)37(28)48)29-20-27-4-2-3-5-33(27)43-24-29/h2-11,20-25H,12-19H2,1H3.

What are the key properties of 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 676.74 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46191693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).