(5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate

C31H31NO4 — CID 170673884

IUPAC(5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate
SMILESO=C(OC1CC2C(CC1OC(=O)c1ccccc1)C1CCC2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H31NO4/c33-30(22-12-6-2-7-13-22)35-28-18-24-25(19-29(28)36-31(34)23-14-8-3-9-15-23)27-17-16-26(24)32(27)20-21-10-4-1-5-11-21/h1-15,24-29H,16-20H2
InChIKeyKKRVYSVFSUZIEF-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.51
Rot. Bonds6

About (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate

(5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate (PubChem CID 170673884) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate
PubChem CID170673884
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name(5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate
SMILESO=C(OC1CC2C(CC1OC(=O)c1ccccc1)C1CCC2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H31NO4/c33-30(22-12-6-2-7-13-22)35-28-18-24-25(19-29(28)36-31(34)23-14-8-3-9-15-23)27-17-16-26(24)32(27)20-21-10-4-1-5-11-21/h1-15,24-29H,16-20H2
InChIKeyKKRVYSVFSUZIEF-UHFFFAOYSA-N
XLogP5.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate?
The IUPAC name of (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate (CID 170673884) is (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate is O=C(OC1CC2C(CC1OC(=O)c1ccccc1)C1CCC2N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate?
The InChIKey is KKRVYSVFSUZIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c33-30(22-12-6-2-7-13-22)35-28-18-24-25(19-29(28)36-31(34)23-14-8-3-9-15-23)27-17-16-26(24)32(27)20-21-10-4-1-5-11-21/h1-15,24-29H,16-20H2.
What are the key properties of (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate?
(5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate has a molecular weight of 481.59 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-11-benzyl-11-azatricyclo[6.2.1.02,7]undecan-4-yl) benzoate is sourced from PubChem (CID 170673884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).