tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate

C31H38FN5O4 — CID 168978237

About tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168978237) has the molecular formula C31H38FN5O4 and a molecular weight of 563.67 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 168978237
• Molecular Formula: C31H38FN5O4
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.29
• IUPAC Name: tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: COCOc1c(-c2ccc3cc(N4C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cc(F)c3n2)cc2cn(C)nc2c1C
• InChI: InChI=1S/C31H38FN5O4/c1-18-14-36(15-19(2)37(18)30(38)41-31(4,5)6)23-11-21-9-10-26(33-28(21)25(32)13-23)24-12-22-16-35(7)34-27(22)20(3)29(24)40-17-39-8/h9-13,16,18-19H,14-15,17H2,1-8H3/t18-,19-/m0/s1
• InChIKey: XUFWXQKSEYVYEG-OALUTQOASA-N
• XLogP: 6.05
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 168978237) is tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate is COCOc1c(-c2ccc3cc(N4C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)cc(F)c3n2)cc2cn(C)nc2c1C.

What is the InChIKey of tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is XUFWXQKSEYVYEG-OALUTQOASA-N. The full InChI is InChI=1S/C31H38FN5O4/c1-18-14-36(15-19(2)37(18)30(38)41-31(4,5)6)23-11-21-9-10-26(33-28(21)25(32)13-23)24-12-22-16-35(7)34-27(22)20(3)29(24)40-17-39-8/h9-13,16,18-19H,14-15,17H2,1-8H3/t18-,19-/m0/s1.

What are the key properties of tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 563.67 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168978237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).