[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate

C48H47N3O9 — CID 155681006

IUPAC[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate
SMILESCOc1ccc(C(OC[C@@]2(COC(=O)c3ccccc3)CN(C(C)C)C[C@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H47N3O9/c1-34(2)49-30-43(50-29-28-42(52)51(46(50)55)44(53)35-14-8-5-9-15-35)60-47(31-49,32-58-45(54)36-16-10-6-11-17-36)33-59-48(37-18-12-7-13-19-37,38-20-24-40(56-3)25-21-38)39-22-26-41(57-4)27-23-39/h5-29,34,43H,30-33H2,1-4H3/t43-,47+/m1/s1
InChIKeyTVHUDTBEEAXLIV-GYVSRGDGSA-N
MW809.92 g/mol
LogP6.56
Rot. Bonds14

About [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate

[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate (PubChem CID 155681006) has the molecular formula C48H47N3O9 and a molecular weight of 809.92 g/mol. Its IUPAC name is [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate
PubChem CID155681006
Molecular FormulaC48H47N3O9
Molecular Weight809.92 g/mol
Exact Mass809.33
IUPAC Name[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate
SMILESCOc1ccc(C(OC[C@@]2(COC(=O)c3ccccc3)CN(C(C)C)C[C@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H47N3O9/c1-34(2)49-30-43(50-29-28-42(52)51(46(50)55)44(53)35-14-8-5-9-15-35)60-47(31-49,32-58-45(54)36-16-10-6-11-17-36)33-59-48(37-18-12-7-13-19-37,38-20-24-40(56-3)25-21-38)39-22-26-41(57-4)27-23-39/h5-29,34,43H,30-33H2,1-4H3/t43-,47+/m1/s1
InChIKeyTVHUDTBEEAXLIV-GYVSRGDGSA-N
XLogP6.56
TPSA127.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681132
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
N-[9-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155681077
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione
CID 156647136
3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 142497065
1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione
CID 155680968
2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
CID 59154077
[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-propan-2-yl-2-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]methyl benzoate
CID 151955226
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681113
N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91668489
3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 91030452
N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide
CID 69183439

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
The IUPAC name of [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate (CID 155681006) is [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate is COc1ccc(C(OC[C@@]2(COC(=O)c3ccccc3)CN(C(C)C)C[C@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
The InChIKey is TVHUDTBEEAXLIV-GYVSRGDGSA-N. The full InChI is InChI=1S/C48H47N3O9/c1-34(2)49-30-43(50-29-28-42(52)51(46(50)55)44(53)35-14-8-5-9-15-35)60-47(31-49,32-58-45(54)36-16-10-6-11-17-36)33-59-48(37-18-12-7-13-19-37,38-20-24-40(56-3)25-21-38)39-22-26-41(57-4)27-23-39/h5-29,34,43H,30-33H2,1-4H3/t43-,47+/m1/s1.
What are the key properties of [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate has a molecular weight of 809.92 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate is sourced from PubChem (CID 155681006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).