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

C57H55FN6O5S — CID 164875452

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCS(=O)(=O)c1nc(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(OCc3ccccc3)c2n1
InChIInChI=1S/C57H55FN6O5S/c1-6-70(66,67)54-59-51-45(53(60-54)62-32-43-29-42(62)33-63(43)55(65)69-56(3,4)5)30-44(38-27-28-38)50(52(51)68-35-37-19-11-7-12-20-37)49-36(2)47(58)31-48-46(49)34-64(61-48)57(39-21-13-8-14-22-39,40-23-15-9-16-24-40)41-25-17-10-18-26-41/h7-26,30-31,34,38,42-43H,6,27-29,32-33,35H2,1-5H3/t42-,43-/m0/s1
InChIKeyPXENUGQVOSOMMW-MJPWBCPGSA-N
MW955.17 g/mol
LogP11.38
Rot. Bonds12

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

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875452) has the molecular formula C57H55FN6O5S and a molecular weight of 955.17 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164875452
Molecular FormulaC57H55FN6O5S
Molecular Weight955.17 g/mol
Exact Mass954.39
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCS(=O)(=O)c1nc(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(OCc3ccccc3)c2n1
InChIInChI=1S/C57H55FN6O5S/c1-6-70(66,67)54-59-51-45(53(60-54)62-32-43-29-42(62)33-63(43)55(65)69-56(3,4)5)30-44(38-27-28-38)50(52(51)68-35-37-19-11-7-12-20-37)49-36(2)47(58)31-48-46(49)34-64(61-48)57(39-21-13-8-14-22-39,40-23-15-9-16-24-40)41-25-17-10-18-26-41/h7-26,30-31,34,38,42-43H,6,27-29,32-33,35H2,1-5H3/t42-,43-/m0/s1
InChIKeyPXENUGQVOSOMMW-MJPWBCPGSA-N
XLogP11.38
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.17
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
Tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508098
tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508192
Tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139520546
tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139520777
tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139520964
tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 146597964
Tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 146597967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875452) is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCS(=O)(=O)c1nc(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(OCc3ccccc3)c2n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PXENUGQVOSOMMW-MJPWBCPGSA-N. The full InChI is InChI=1S/C57H55FN6O5S/c1-6-70(66,67)54-59-51-45(53(60-54)62-32-43-29-42(62)33-63(43)55(65)69-56(3,4)5)30-44(38-27-28-38)50(52(51)68-35-37-19-11-7-12-20-37)49-36(2)47(58)31-48-46(49)34-64(61-48)57(39-21-13-8-14-22-39,40-23-15-9-16-24-40)41-25-17-10-18-26-41/h7-26,30-31,34,38,42-43H,6,27-29,32-33,35H2,1-5H3/t42-,43-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 955.17 g/mol, XLogP of 11.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-ethylsulfonyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).