decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C32H39NO4 — CID 98106928

IUPACdecyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1
InChIInChI=1S/C32H39NO4/c1-2-3-4-5-6-7-8-12-19-37-32(36)23-15-17-25(18-16-23)33-30(34)28-24-20-26(22-13-10-9-11-14-22)27(21-24)29(28)31(33)35/h9-11,13-18,24,26-29H,2-8,12,19-21H2,1H3/t24-,26+,27+,28-,29-/m0/s1
InChIKeyNOHBREZPBSDRNL-SQANLKFZSA-N
MW501.67 g/mol
LogP6.91
Rot. Bonds12

About decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98106928) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Namedecyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID98106928
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Namedecyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1
InChIInChI=1S/C32H39NO4/c1-2-3-4-5-6-7-8-12-19-37-32(36)23-15-17-25(18-16-23)33-30(34)28-24-20-26(22-13-10-9-11-14-22)27(21-24)29(28)31(33)35/h9-11,13-18,24,26-29H,2-8,12,19-21H2,1H3/t24-,26+,27+,28-,29-/m0/s1
InChIKeyNOHBREZPBSDRNL-SQANLKFZSA-N
XLogP6.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-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

Related Compounds

pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 19644829
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
pentyl 4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124836712
pentyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 4147724
(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183593
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715764
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98319538
decyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124715274
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183308

Frequently Asked Questions

What is the IUPAC name of decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98106928) is decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is CCCCCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1.
What is the InChIKey of decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is NOHBREZPBSDRNL-SQANLKFZSA-N. The full InChI is InChI=1S/C32H39NO4/c1-2-3-4-5-6-7-8-12-19-37-32(36)23-15-17-25(18-16-23)33-30(34)28-24-20-26(22-13-10-9-11-14-22)27(21-24)29(28)31(33)35/h9-11,13-18,24,26-29H,2-8,12,19-21H2,1H3/t24-,26+,27+,28-,29-/m0/s1.
What are the key properties of decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 501.67 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98106928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).