4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

C44H42FN3O11 — CID 10328028

IUPAC4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](COC(=O)CCC(=O)O)O[C@H]2n2ccc(=O)[nH]c2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C44H42FN3O11/c1-54-43(22-25-47(26-23-43)32-16-8-7-15-31(32)45)58-40-39(35(27-55-38(52)20-19-37(50)51)57-41(40)48-24-21-36(49)46-42(48)53)59-44(28-11-3-2-4-12-28)29-13-5-9-17-33(29)56-34-18-10-6-14-30(34)44/h2-18,21,24,35,39-41H,19-20,22-23,25-27H2,1H3,(H,50,51)(H,46,49,53)/t35-,39-,40-,41-/m1/s1
InChIKeyHWFADOKPXOHQOG-QWSHXZHQSA-N
MW807.83 g/mol
LogP5.49
Rot. Bonds13

About 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 10328028) has the molecular formula C44H42FN3O11 and a molecular weight of 807.83 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID10328028
Molecular FormulaC44H42FN3O11
Molecular Weight807.83 g/mol
Exact Mass807.28
IUPAC Name4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](COC(=O)CCC(=O)O)O[C@H]2n2ccc(=O)[nH]c2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C44H42FN3O11/c1-54-43(22-25-47(26-23-43)32-16-8-7-15-31(32)45)58-40-39(35(27-55-38(52)20-19-37(50)51)57-41(40)48-24-21-36(49)46-42(48)53)59-44(28-11-3-2-4-12-28)29-13-5-9-17-33(29)56-34-18-10-6-14-30(34)44/h2-18,21,24,35,39-41H,19-20,22-23,25-27H2,1H3,(H,50,51)(H,46,49,53)/t35-,39-,40-,41-/m1/s1
InChIKeyHWFADOKPXOHQOG-QWSHXZHQSA-N
XLogP5.49
TPSA167.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.83
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 10328028) is 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is COC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](COC(=O)CCC(=O)O)O[C@H]2n2ccc(=O)[nH]c2=O)CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is HWFADOKPXOHQOG-QWSHXZHQSA-N. The full InChI is InChI=1S/C44H42FN3O11/c1-54-43(22-25-47(26-23-43)32-16-8-7-15-31(32)45)58-40-39(35(27-55-38(52)20-19-37(50)51)57-41(40)48-24-21-36(49)46-42(48)53)59-44(28-11-3-2-4-12-28)29-13-5-9-17-33(29)56-34-18-10-6-14-30(34)44/h2-18,21,24,35,39-41H,19-20,22-23,25-27H2,1H3,(H,50,51)(H,46,49,53)/t35-,39-,40-,41-/m1/s1.
What are the key properties of 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 807.83 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 10328028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).