[(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate

C41H27NO7 — CID 99654319

IUPAC[(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate
SMILESO=C(OC1=C(OC(=O)c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C41H27NO7/c43-35-31-32(36(44)42(35)30-24-14-5-15-25-30)41(29-22-12-4-13-23-29)34(49-38(46)27-18-8-2-9-19-27)33(48-37(45)26-16-6-1-7-17-26)40(31,39(41)47)28-20-10-3-11-21-28/h1-25,31-32H/t31-,32-,40+,41+/m1/s1
InChIKeyRGEJQBNRKFNAHW-XGCUQYKWSA-N
MW645.67 g/mol
LogP6.19
Rot. Bonds7

About [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate

[(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate (PubChem CID 99654319) has the molecular formula C41H27NO7 and a molecular weight of 645.67 g/mol. Its IUPAC name is [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate
PubChem CID99654319
Molecular FormulaC41H27NO7
Molecular Weight645.67 g/mol
Exact Mass645.18
IUPAC Name[(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate
SMILESO=C(OC1=C(OC(=O)c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C41H27NO7/c43-35-31-32(36(44)42(35)30-24-14-5-15-25-30)41(29-22-12-4-13-23-29)34(49-38(46)27-18-8-2-9-19-27)33(48-37(45)26-16-6-1-7-17-26)40(31,39(41)47)28-20-10-3-11-21-28/h1-25,31-32H/t31-,32-,40+,41+/m1/s1
InChIKeyRGEJQBNRKFNAHW-XGCUQYKWSA-N
XLogP6.19
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate
CID 99654320
ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 46738452
methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99651334
ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124600499
[4-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 124908805
(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721429
2-chloro-5-[(1S,2S,6S,7R)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99652149
3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99651314
methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3116990
(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40737146
4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99652717
ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055145

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate?
The IUPAC name of [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate (CID 99654319) is [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate.
What is the SMILES notation for [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate?
The canonical SMILES for [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate is O=C(OC1=C(OC(=O)c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate?
The InChIKey is RGEJQBNRKFNAHW-XGCUQYKWSA-N. The full InChI is InChI=1S/C41H27NO7/c43-35-31-32(36(44)42(35)30-24-14-5-15-25-30)41(29-22-12-4-13-23-29)34(49-38(46)27-18-8-2-9-19-27)33(48-37(45)26-16-6-1-7-17-26)40(31,39(41)47)28-20-10-3-11-21-28/h1-25,31-32H/t31-,32-,40+,41+/m1/s1.
What are the key properties of [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate?
[(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate has a molecular weight of 645.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7R)-9-benzoyloxy-3,5,10-trioxo-1,4,7-triphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-8-yl] benzoate is sourced from PubChem (CID 99654319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).