(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione

C29H26N2O4 — CID 139049635

IUPAC(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@]23CCCN2C(=O)[C@@]1(O)N(Cc1ccccc1)C3=O
InChIInChI=1S/C29H26N2O4/c32-25(22-15-8-3-9-16-22)24-23(21-13-6-2-7-14-21)28-17-10-18-30(28)27(34)29(24,35)31(26(28)33)19-20-11-4-1-5-12-20/h1-9,11-16,23-24,35H,10,17-19H2/t23-,24+,28+,29-/m1/s1
InChIKeyJEGDOKHIPYFGGN-WWUUYQERSA-N
MW466.54 g/mol
LogP3.38
Rot. Bonds5

About (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione

(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione (PubChem CID 139049635) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione.

Molecular Properties

Compound Name(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
PubChem CID139049635
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@]23CCCN2C(=O)[C@@]1(O)N(Cc1ccccc1)C3=O
InChIInChI=1S/C29H26N2O4/c32-25(22-15-8-3-9-16-22)24-23(21-13-6-2-7-14-21)28-17-10-18-30(28)27(34)29(24,35)31(26(28)33)19-20-11-4-1-5-12-20/h1-9,11-16,23-24,35H,10,17-19H2/t23-,24+,28+,29-/m1/s1
InChIKeyJEGDOKHIPYFGGN-WWUUYQERSA-N
XLogP3.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
The IUPAC name of (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione (CID 139049635) is (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione.
What is the SMILES notation for (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
The canonical SMILES for (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione is O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@]23CCCN2C(=O)[C@@]1(O)N(Cc1ccccc1)C3=O.
What is the InChIKey of (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
The InChIKey is JEGDOKHIPYFGGN-WWUUYQERSA-N. The full InChI is InChI=1S/C29H26N2O4/c32-25(22-15-8-3-9-16-22)24-23(21-13-6-2-7-14-21)28-17-10-18-30(28)27(34)29(24,35)31(26(28)33)19-20-11-4-1-5-12-20/h1-9,11-16,23-24,35H,10,17-19H2/t23-,24+,28+,29-/m1/s1.
What are the key properties of (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione?
(1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione has a molecular weight of 466.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10S,11R)-11-benzoyl-8-benzyl-7-hydroxy-10-phenyl-5,8-diazatricyclo[5.2.2.01,5]undecane-6,9-dione is sourced from PubChem (CID 139049635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).