tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C53H54FN5O5 — CID 170735896

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170735896) has the molecular formula C53H54FN5O5 and a molecular weight of 860.04 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 170735896
• Molecular Formula: C53H54FN5O5
• Molecular Weight: 860.04 g/mol
• Exact Mass: 859.41
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O)c2n1
• InChI: InChI=1S/C53H54FN5O5/c1-32(62-6)31-63-46-27-45(57-28-39-24-38(57)29-58(39)51(61)64-52(3,4)5)41-25-40(34-22-23-34)48(50(60)49(41)55-46)47-33(2)43(54)26-44-42(47)30-59(56-44)53(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-21,25-27,30,32,34,38-39,60H,22-24,28-29,31H2,1-6H3/t32-,38-,39-/m0/s1
• InChIKey: KTLOJSZYXDKZQE-BVWUQSPISA-N
• XLogP: 10.73
• TPSA: 102.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.04
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 170735896) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CO[C@@H](C)COc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(O)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KTLOJSZYXDKZQE-BVWUQSPISA-N. The full InChI is InChI=1S/C53H54FN5O5/c1-32(62-6)31-63-46-27-45(57-28-39-24-38(57)29-58(39)51(61)64-52(3,4)5)41-25-40(34-22-23-34)48(50(60)49(41)55-46)47-33(2)43(54)26-44-42(47)30-59(56-44)53(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-21,25-27,30,32,34,38-39,60H,22-24,28-29,31H2,1-6H3/t32-,38-,39-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 860.04 g/mol, XLogP of 10.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170735896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).