tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate

C61H61FN4O8 — CID 170735870

About tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 170735870) has the molecular formula C61H61FN4O8 and a molecular weight of 997.18 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 170735870
• Molecular Formula: C61H61FN4O8
• Molecular Weight: 997.18 g/mol
• Exact Mass: 996.45
• IUPAC Name: tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: COC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)cc(OC[C@H](C)OC)nc23)cc1
• InChI: InChI=1S/C61H61FN4O8/c1-38(69-6)36-71-53-33-52(73-46-29-30-65(34-46)59(68)74-60(3,4)5)48-31-47(41-27-28-41)55(57(56(48)63-53)72-37-40-23-25-42(26-24-40)58(67)70-7)54-39(2)50(62)32-51-49(54)35-66(64-51)61(43-17-11-8-12-18-43,44-19-13-9-14-20-44)45-21-15-10-16-22-45/h8-26,31-33,35,38,41,46H,27-30,34,36-37H2,1-7H3/t38-,46-/m0/s1
• InChIKey: KALXDOSIUVBQAR-DWASKABQSA-N
• XLogP: 12.58
• TPSA: 123.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 170735870) is tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate is COC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)cc(OC[C@H](C)OC)nc23)cc1.

What is the InChIKey of tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is KALXDOSIUVBQAR-DWASKABQSA-N. The full InChI is InChI=1S/C61H61FN4O8/c1-38(69-6)36-71-53-33-52(73-46-29-30-65(34-46)59(68)74-60(3,4)5)48-31-47(41-27-28-41)55(57(56(48)63-53)72-37-40-23-25-42(26-24-40)58(67)70-7)54-39(2)50(62)32-51-49(54)35-66(64-51)61(43-17-11-8-12-18-43,44-19-13-9-14-20-44)45-21-15-10-16-22-45/h8-26,31-33,35,38,41,46H,27-30,34,36-37H2,1-7H3/t38-,46-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 997.18 g/mol, XLogP of 12.58, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 170735870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).