methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate

C51H51FN2O6 — CID 157317253

IUPACmethyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate
SMILESCOC(=O)CC1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](COC(c6ccccc6)(c6ccccc6)c6ccccc6)C5)n(C5CCCCO5)c4cc3F)cc2)CC1
InChIInChI=1S/C51H51FN2O6/c1-56-49(55)29-35-20-22-36(23-21-35)37-24-26-38(27-25-37)50-44(52)31-46-45(53-50)32-48(54(46)47-19-11-12-28-57-47)60-43-30-42(58-33-43)34-59-51(39-13-5-2-6-14-39,40-15-7-3-8-16-40)41-17-9-4-10-18-41/h2-10,13-18,22,24-27,31-32,35,42-43,47H,11-12,19-21,23,28-30,33-34H2,1H3/t35?,42-,43-,47?/m0/s1
InChIKeyOLGGSIARNBUKGV-UCCJDOPXSA-N
MW806.98 g/mol
LogP10.83
Rot. Bonds13

About methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate

methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate (PubChem CID 157317253) has the molecular formula C51H51FN2O6 and a molecular weight of 806.98 g/mol. Its IUPAC name is methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate
PubChem CID157317253
Molecular FormulaC51H51FN2O6
Molecular Weight806.98 g/mol
Exact Mass806.37
IUPAC Namemethyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate
SMILESCOC(=O)CC1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](COC(c6ccccc6)(c6ccccc6)c6ccccc6)C5)n(C5CCCCO5)c4cc3F)cc2)CC1
InChIInChI=1S/C51H51FN2O6/c1-56-49(55)29-35-20-22-36(23-21-35)37-24-26-38(27-25-37)50-44(52)31-46-45(53-50)32-48(54(46)47-19-11-12-28-57-47)60-43-30-42(58-33-43)34-59-51(39-13-5-2-6-14-39,40-15-7-3-8-16-40)41-17-9-4-10-18-41/h2-10,13-18,22,24-27,31-32,35,42-43,47H,11-12,19-21,23,28-30,33-34H2,1H3/t35?,42-,43-,47?/m0/s1
InChIKeyOLGGSIARNBUKGV-UCCJDOPXSA-N
XLogP10.83
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate (CID 157317253) is methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate is COC(=O)CC1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](COC(c6ccccc6)(c6ccccc6)c6ccccc6)C5)n(C5CCCCO5)c4cc3F)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate?
The InChIKey is OLGGSIARNBUKGV-UCCJDOPXSA-N. The full InChI is InChI=1S/C51H51FN2O6/c1-56-49(55)29-35-20-22-36(23-21-35)37-24-26-38(27-25-37)50-44(52)31-46-45(53-50)32-48(54(46)47-19-11-12-28-57-47)60-43-30-42(58-33-43)34-59-51(39-13-5-2-6-14-39,40-15-7-3-8-16-40)41-17-9-4-10-18-41/h2-10,13-18,22,24-27,31-32,35,42-43,47H,11-12,19-21,23,28-30,33-34H2,1H3/t35?,42-,43-,47?/m0/s1.
What are the key properties of methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate?
methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate has a molecular weight of 806.98 g/mol, XLogP of 10.83, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[6-fluoro-1-(oxan-2-yl)-2-[(3S,5S)-5-(trityloxymethyl)oxolan-3-yl]oxypyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 157317253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).