tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

C42H54F2N6O5Si — CID 174023338

About tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 174023338) has the molecular formula C42H54F2N6O5Si and a molecular weight of 789.01 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 174023338
• Molecular Formula: C42H54F2N6O5Si
• Molecular Weight: 789.01 g/mol
• Exact Mass: 788.39
• IUPAC Name: tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC(C)c1nccc(CCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21
• InChI: InChI=1S/C42H54F2N6O5Si/c1-25(2)34-36(27(17-18-46-34)14-13-21-54-56(10,11)42(7,8)9)50-38-28(22-31(44)35(47-38)33-30(43)15-12-16-32(33)51)37(29(23-45)39(50)52)49-20-19-48(24-26(49)3)40(53)55-41(4,5)6/h12,15-18,22,25-26,51H,13-14,19-21,24H2,1-11H3/t26-/m0/s1
• InChIKey: JVDQMDVUWOVSRI-SANMLTNESA-N
• XLogP: 8.83
• TPSA: 133.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.01
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (CID 174023338) is tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1nccc(CCCO[Si](C)(C)C(C)(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.

What is the InChIKey of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is JVDQMDVUWOVSRI-SANMLTNESA-N. The full InChI is InChI=1S/C42H54F2N6O5Si/c1-25(2)34-36(27(17-18-46-34)14-13-21-54-56(10,11)42(7,8)9)50-38-28(22-31(44)35(47-38)33-30(43)15-12-16-32(33)51)37(29(23-45)39(50)52)49-20-19-48(24-26(49)3)40(53)55-41(4,5)6/h12,15-18,22,25-26,51H,13-14,19-21,24H2,1-11H3/t26-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 789.01 g/mol, XLogP of 8.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[1-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-propan-2-yl-3-pyridinyl]-3-cyano-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174023338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).