N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide

C42H37F3N6O7 — CID 126666334

IUPACN-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@@]23CN(C(=O)C(F)(F)F)C[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H37F3N6O7/c1-55-30-17-13-28(14-18-30)41(27-11-7-4-8-12-27,29-15-19-31(56-2)20-16-29)57-23-40-22-50(39(54)42(43,44)45)21-32(34(40)52)38(58-40)51-25-48-33-35(46-24-47-36(33)51)49-37(53)26-9-5-3-6-10-26/h3-20,24-25,32,34,38,52H,21-23H2,1-2H3,(H,46,47,49,53)/t32-,34+,38-,40-/m1/s1
InChIKeyUSCQXWWFQIOVKG-AEVHNNQTSA-N
MW794.79 g/mol
LogP5.75
Rot. Bonds11

About N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide

N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide (PubChem CID 126666334) has the molecular formula C42H37F3N6O7 and a molecular weight of 794.79 g/mol. Its IUPAC name is N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
PubChem CID126666334
Molecular FormulaC42H37F3N6O7
Molecular Weight794.79 g/mol
Exact Mass794.27
IUPAC NameN-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@@]23CN(C(=O)C(F)(F)F)C[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H37F3N6O7/c1-55-30-17-13-28(14-18-30)41(27-11-7-4-8-12-27,29-15-19-31(56-2)20-16-29)57-23-40-22-50(39(54)42(43,44)45)21-32(34(40)52)38(58-40)51-25-48-33-35(46-24-47-36(33)51)49-37(53)26-9-5-3-6-10-26/h3-20,24-25,32,34,38,52H,21-23H2,1-2H3,(H,46,47,49,53)/t32-,34+,38-,40-/m1/s1
InChIKeyUSCQXWWFQIOVKG-AEVHNNQTSA-N
XLogP5.75
TPSA150.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.79
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide (CID 126666334) is N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@@]23CN(C(=O)C(F)(F)F)C[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
The InChIKey is USCQXWWFQIOVKG-AEVHNNQTSA-N. The full InChI is InChI=1S/C42H37F3N6O7/c1-55-30-17-13-28(14-18-30)41(27-11-7-4-8-12-27,29-15-19-31(56-2)20-16-29)57-23-40-22-50(39(54)42(43,44)45)21-32(34(40)52)38(58-40)51-25-48-33-35(46-24-47-36(33)51)49-37(53)26-9-5-3-6-10-26/h3-20,24-25,32,34,38,52H,21-23H2,1-2H3,(H,46,47,49,53)/t32-,34+,38-,40-/m1/s1.
What are the key properties of N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide has a molecular weight of 794.79 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-3-(2,2,2-trifluoroacetyl)-6-oxa-3-azabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide is sourced from PubChem (CID 126666334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).