benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate

C32H30F2N4O5 — CID 67302393

About benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate

benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate (PubChem CID 67302393) has the molecular formula C32H30F2N4O5 and a molecular weight of 588.61 g/mol. Its IUPAC name is benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate
• PubChem CID: 67302393
• Molecular Formula: C32H30F2N4O5
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate
• SMILES: COCCOc1ccn2c(-c3ccc4cc(F)cc(O[C@H]5CCN(C(=O)OCc6ccccc6)C[C@@H]5F)c4n3)cnc2c1
• InChI: InChI=1S/C32H30F2N4O5/c1-40-13-14-41-24-9-12-38-27(18-35-30(38)17-24)26-8-7-22-15-23(33)16-29(31(22)36-26)43-28-10-11-37(19-25(28)34)32(39)42-20-21-5-3-2-4-6-21/h2-9,12,15-18,25,28H,10-11,13-14,19-20H2,1H3/t25-,28-/m0/s1
• InChIKey: YLRIRBRZGIKMHM-LSYYVWMOSA-N
• XLogP: 5.84
• TPSA: 87.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate (CID 67302393) is benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate is COCCOc1ccn2c(-c3ccc4cc(F)cc(O[C@H]5CCN(C(=O)OCc6ccccc6)C[C@@H]5F)c4n3)cnc2c1.

What is the InChIKey of benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?

The InChIKey is YLRIRBRZGIKMHM-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c1-40-13-14-41-24-9-12-38-27(18-35-30(38)17-24)26-8-7-22-15-23(33)16-29(31(22)36-26)43-28-10-11-37(19-25(28)34)32(39)42-20-21-5-3-2-4-6-21/h2-9,12,15-18,25,28H,10-11,13-14,19-20H2,1H3/t25-,28-/m0/s1.

What are the key properties of benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate?

benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate has a molecular weight of 588.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4S)-3-fluoro-4-[6-fluoro-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinolin-8-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67302393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).