4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C33H35FN6O2 — CID 147261215

About 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 147261215) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 147261215
• Molecular Formula: C33H35FN6O2
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.28
• IUPAC Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(N4CCOCC4)cc3)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C33H35FN6O2/c1-22-21-40(23(2)20-39(22)29-19-31(41)37(4)28-13-14-30(35-3)36-32(28)29)33(24-5-9-26(34)10-6-24)25-7-11-27(12-8-25)38-15-17-42-18-16-38/h5-14,19,22-23,33H,15-18,20-21H2,1-2,4H3/t22-,23+,33?/m0/s1
• InChIKey: COOZBBKFFKMTNT-JLNVSYFESA-N
• XLogP: 5.15
• TPSA: 58.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 147261215) is 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(N4CCOCC4)cc3)C[C@@H]1C)cc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is COOZBBKFFKMTNT-JLNVSYFESA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-22-21-40(23(2)20-39(22)29-19-31(41)37(4)28-13-14-30(35-3)36-32(28)29)33(24-5-9-26(34)10-6-24)25-7-11-27(12-8-25)38-15-17-42-18-16-38/h5-14,19,22-23,33H,15-18,20-21H2,1-2,4H3/t22-,23+,33?/m0/s1.

What are the key properties of 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 566.68 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 147261215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).