N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C63H61FN4O8Si — CID 10396313

IUPACN-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C63H61FN4O8Si/c1-61(2,3)77(46-27-13-7-14-28-46,47-29-15-8-16-30-47)72-43-54-56(76-63(45-25-11-6-12-26-45)48-31-17-21-35-52(48)73-53-36-22-18-32-49(53)63)57(75-62(71-4)38-41-67(42-39-62)51-34-20-19-33-50(51)64)59(74-54)68-40-37-55(66-60(68)70)65-58(69)44-23-9-5-10-24-44/h5-37,40,54,56-57,59H,38-39,41-43H2,1-4H3,(H,65,66,69,70)/t54-,56-,57-,59-/m1/s1
InChIKeyQGMKKMMGTQGIET-VECFMNNQSA-N
MW1049.29 g/mol
LogP10.62
Rot. Bonds15

About N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10396313) has the molecular formula C63H61FN4O8Si and a molecular weight of 1049.29 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID10396313
Molecular FormulaC63H61FN4O8Si
Molecular Weight1049.29 g/mol
Exact Mass1048.42
IUPAC NameN-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C63H61FN4O8Si/c1-61(2,3)77(46-27-13-7-14-28-46,47-29-15-8-16-30-47)72-43-54-56(76-63(45-25-11-6-12-26-45)48-31-17-21-35-52(48)73-53-36-22-18-32-49(53)63)57(75-62(71-4)38-41-67(42-39-62)51-34-20-19-33-50(51)64)59(74-54)68-40-37-55(66-60(68)70)65-58(69)44-23-9-5-10-24-44/h5-37,40,54,56-57,59H,38-39,41-43H2,1-4H3,(H,65,66,69,70)/t54-,56-,57-,59-/m1/s1
InChIKeyQGMKKMMGTQGIET-VECFMNNQSA-N
XLogP10.62
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.29
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10396313) is N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is QGMKKMMGTQGIET-VECFMNNQSA-N. The full InChI is InChI=1S/C63H61FN4O8Si/c1-61(2,3)77(46-27-13-7-14-28-46,47-29-15-8-16-30-47)72-43-54-56(76-63(45-25-11-6-12-26-45)48-31-17-21-35-52(48)73-53-36-22-18-32-49(53)63)57(75-62(71-4)38-41-67(42-39-62)51-34-20-19-33-50(51)64)59(74-54)68-40-37-55(66-60(68)70)65-58(69)44-23-9-5-10-24-44/h5-37,40,54,56-57,59H,38-39,41-43H2,1-4H3,(H,65,66,69,70)/t54-,56-,57-,59-/m1/s1.
What are the key properties of N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1049.29 g/mol, XLogP of 10.62, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10396313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).