[(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate

C49H48N6O7 — CID 139466776

IUPAC[(2R,6R)-6-(6-benzamidopurin-9-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](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H48N6O7/c1-34(2)54-28-42(55-33-52-43-44(50-32-51-45(43)55)53-46(56)35-14-8-5-9-15-35)62-48(29-54,30-60-47(57)36-16-10-6-11-17-36)31-61-49(37-18-12-7-13-19-37,38-20-24-40(58-3)25-21-38)39-22-26-41(59-4)27-23-39/h5-27,32-34,42H,28-31H2,1-4H3,(H,50,51,53,56)/t42-,48+/m1/s1
InChIKeyUTINDUVCVGIFFB-LUCIEEKYSA-N
MW832.96 g/mol
LogP7.94
Rot. Bonds15

About [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate

[(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate (PubChem CID 139466776) has the molecular formula C49H48N6O7 and a molecular weight of 832.96 g/mol. Its IUPAC name is [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate
PubChem CID139466776
Molecular FormulaC49H48N6O7
Molecular Weight832.96 g/mol
Exact Mass832.36
IUPAC Name[(2R,6R)-6-(6-benzamidopurin-9-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](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H48N6O7/c1-34(2)54-28-42(55-33-52-43-44(50-32-51-45(43)55)53-46(56)35-14-8-5-9-15-35)62-48(29-54,30-60-47(57)36-16-10-6-11-17-36)31-61-49(37-18-12-7-13-19-37,38-20-24-40(58-3)25-21-38)39-22-26-41(59-4)27-23-39/h5-27,32-34,42H,28-31H2,1-4H3,(H,50,51,53,56)/t42-,48+/m1/s1
InChIKeyUTINDUVCVGIFFB-LUCIEEKYSA-N
XLogP7.94
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
The IUPAC name of [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate (CID 139466776) is [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,6R)-6-(6-benzamidopurin-9-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](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
The InChIKey is UTINDUVCVGIFFB-LUCIEEKYSA-N. The full InChI is InChI=1S/C49H48N6O7/c1-34(2)54-28-42(55-33-52-43-44(50-32-51-45(43)55)53-46(56)35-14-8-5-9-15-35)62-48(29-54,30-60-47(57)36-16-10-6-11-17-36)31-61-49(37-18-12-7-13-19-37,38-20-24-40(58-3)25-21-38)39-22-26-41(59-4)27-23-39/h5-27,32-34,42H,28-31H2,1-4H3,(H,50,51,53,56)/t42-,48+/m1/s1.
What are the key properties of [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate?
[(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate has a molecular weight of 832.96 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate is sourced from PubChem (CID 139466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).