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

C61H62FN5O5 — CID 169180019

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCO[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[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C61H62FN5O5/c1-38(69-7)37-70-54-33-53(65-34-47-30-46(65)35-66(47)59(68)72-60(4,5)6)49-31-48(42-28-29-42)56(58(57(49)63-54)71-40(3)41-20-12-8-13-21-41)55-39(2)51(62)32-52-50(55)36-67(64-52)61(43-22-14-9-15-23-43,44-24-16-10-17-25-44)45-26-18-11-19-27-45/h8-27,31-33,36,38,40,42,46-47H,28-30,34-35,37H2,1-7H3/t38-,40-,46-,47-/m0/s1
InChIKeyNERRNZVDVNWIEG-CGBQYFOUSA-N
MW964.20 g/mol
LogP13.17
Rot. Bonds14

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169180019) has the molecular formula C61H62FN5O5 and a molecular weight of 964.20 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169180019
Molecular FormulaC61H62FN5O5
Molecular Weight964.20 g/mol
Exact Mass963.47
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCO[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[C@@H](C)c3ccccc3)c2n1
InChIInChI=1S/C61H62FN5O5/c1-38(69-7)37-70-54-33-53(65-34-47-30-46(65)35-66(47)59(68)72-60(4,5)6)49-31-48(42-28-29-42)56(58(57(49)63-54)71-40(3)41-20-12-8-13-21-41)55-39(2)51(62)32-52-50(55)36-67(64-52)61(43-22-14-9-15-23-43,44-24-16-10-17-25-44)45-26-18-11-19-27-45/h8-27,31-33,36,38,40,42,46-47H,28-30,34-35,37H2,1-7H3/t38-,40-,46-,47-/m0/s1
InChIKeyNERRNZVDVNWIEG-CGBQYFOUSA-N
XLogP13.17
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.20
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169180019) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]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[C@@H](C)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NERRNZVDVNWIEG-CGBQYFOUSA-N. The full InChI is InChI=1S/C61H62FN5O5/c1-38(69-7)37-70-54-33-53(65-34-47-30-46(65)35-66(47)59(68)72-60(4,5)6)49-31-48(42-28-29-42)56(58(57(49)63-54)71-40(3)41-20-12-8-13-21-41)55-39(2)51(62)32-52-50(55)36-67(64-52)61(43-22-14-9-15-23-43,44-24-16-10-17-25-44)45-26-18-11-19-27-45/h8-27,31-33,36,38,40,42,46-47H,28-30,34-35,37H2,1-7H3/t38-,40-,46-,47-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 964.20 g/mol, XLogP of 13.17, 14 rotatable bonds, 0 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)-2-[(2S)-2-methoxypropoxy]-8-[(1S)-1-phenylethoxy]quinolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169180019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).