4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C29H29FN6O — CID 153472552

About 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472552) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 153472552
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)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(C)cc3)c3cc(F)ccn3)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C29H29FN6O/c1-18-6-8-21(9-7-18)29(23-14-22(30)12-13-32-23)36-17-19(2)35(16-20(36)3)25-15-27(37)34(5)24-10-11-26(31-4)33-28(24)25/h6-15,19-20,29H,16-17H2,1-3,5H3/t19-,20+,29?/m0/s1
• InChIKey: AHJQZDMTKBWLGS-XWZNDSGVSA-N
• XLogP: 5.02
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472552) is 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)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-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)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(C)cc3)c3cc(F)ccn3)C[C@@H]1C)cc(=O)n2C.

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

The InChIKey is AHJQZDMTKBWLGS-XWZNDSGVSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-18-6-8-21(9-7-18)29(23-14-22(30)12-13-32-23)36-17-19(2)35(16-20(36)3)25-15-27(37)34(5)24-10-11-26(31-4)33-28(24)25/h6-15,19-20,29H,16-17H2,1-3,5H3/t19-,20+,29?/m0/s1.

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

4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 496.59 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).