9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C32H25F3N6O2 — CID 58524975

About 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58524975) has the molecular formula C32H25F3N6O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 58524975
• Molecular Formula: C32H25F3N6O2
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.20
• IUPAC Name: 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CC)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
• InChI: InChI=1S/C32H25F3N6O2/c1-3-29(42)40-14-12-39(13-15-40)27-9-7-23(17-25(27)32(33,34)35)41-30(43)11-6-22-19-37-26-8-4-20(16-24(26)31(22)41)21-5-10-28(36-2)38-18-21/h4-11,16-19H,3,12-15H2,1H3
• InChIKey: LIVZLVQAIGARTC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 75.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58524975) is 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is [C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CC)CC6)c(C(F)(F)F)c5)c4c3c2)cn1.

What is the InChIKey of 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is LIVZLVQAIGARTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O2/c1-3-29(42)40-14-12-39(13-15-40)27-9-7-23(17-25(27)32(33,34)35)41-30(43)11-6-22-19-37-26-8-4-20(16-24(26)31(22)41)21-5-10-28(36-2)38-18-21/h4-11,16-19H,3,12-15H2,1H3.

What are the key properties of 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 582.59 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).