methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate

C55H53FN4O6 — CID 170787875

IUPACmethyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(OC[C@H](C)OC)nc23)cc1
InChIInChI=1S/C55H53FN4O6/c1-34(62-6)32-65-53-57-49-43(51(58-53)66-54(3,4)5)29-42(37-27-28-37)48(50(49)64-33-36-23-25-38(26-24-36)52(61)63-7)47-35(2)45(56)30-46-44(47)31-60(59-46)55(39-17-11-8-12-18-39,40-19-13-9-14-20-40)41-21-15-10-16-22-41/h8-26,29-31,34,37H,27-28,32-33H2,1-7H3/t34-/m0/s1
InChIKeyCJWSZQKDFFJXSB-UMSFTDKQSA-N
MW885.05 g/mol
LogP11.77
Rot. Bonds15

About methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate

methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate (PubChem CID 170787875) has the molecular formula C55H53FN4O6 and a molecular weight of 885.05 g/mol. Its IUPAC name is methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate
PubChem CID170787875
Molecular FormulaC55H53FN4O6
Molecular Weight885.05 g/mol
Exact Mass884.39
IUPAC Namemethyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(OC[C@H](C)OC)nc23)cc1
InChIInChI=1S/C55H53FN4O6/c1-34(62-6)32-65-53-57-49-43(51(58-53)66-54(3,4)5)29-42(37-27-28-37)48(50(49)64-33-36-23-25-38(26-24-36)52(61)63-7)47-35(2)45(56)30-46-44(47)31-60(59-46)55(39-17-11-8-12-18-39,40-19-13-9-14-20-40)41-21-15-10-16-22-41/h8-26,29-31,34,37H,27-28,32-33H2,1-7H3/t34-/m0/s1
InChIKeyCJWSZQKDFFJXSB-UMSFTDKQSA-N
XLogP11.77
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.05
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate with MolForge

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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
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-1-(oxan-2-yl)indazol-4-yl]-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508191
Tert-butyl 7-[2-[1-[2-(cyclopropylmethoxy)ethyl]piperidin-4-yl]oxy-6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139508302
Tert-butyl 7-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 139520917
1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one
CID 152994658
Tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-4-yl)oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435386
Tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 153435398
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875409
(2S)-2-[6-[[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 164875416
tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875429
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(3S)-oxolan-3-yl]oxy-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875453

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate (CID 170787875) is methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(OC[C@H](C)OC)nc23)cc1.
What is the InChIKey of methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate?
The InChIKey is CJWSZQKDFFJXSB-UMSFTDKQSA-N. The full InChI is InChI=1S/C55H53FN4O6/c1-34(62-6)32-65-53-57-49-43(51(58-53)66-54(3,4)5)29-42(37-27-28-37)48(50(49)64-33-36-23-25-38(26-24-36)52(61)63-7)47-35(2)45(56)30-46-44(47)31-60(59-46)55(39-17-11-8-12-18-39,40-19-13-9-14-20-40)41-21-15-10-16-22-41/h8-26,29-31,34,37H,27-28,32-33H2,1-7H3/t34-/m0/s1.
What are the key properties of methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate?
methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate has a molecular weight of 885.05 g/mol, XLogP of 11.77, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoate is sourced from PubChem (CID 170787875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).