pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C27H29NO4 — CID 19644829

IUPACpentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)cc1
InChIInChI=1S/C27H29NO4/c1-2-3-7-14-32-27(31)18-10-12-20(13-11-18)28-25(29)23-19-15-21(17-8-5-4-6-9-17)22(16-19)24(23)26(28)30/h4-6,8-13,19,21-24H,2-3,7,14-16H2,1H3
InChIKeyAGRKPLAKEGEWKN-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.96
Rot. Bonds7

About pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 19644829) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Namepentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID19644829
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namepentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCCCCCOC(=O)c1ccc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)cc1
InChIInChI=1S/C27H29NO4/c1-2-3-7-14-32-27(31)18-10-12-20(13-11-18)28-25(29)23-19-15-21(17-8-5-4-6-9-17)22(16-19)24(23)26(28)30/h4-6,8-13,19,21-24H,2-3,7,14-16H2,1H3
InChIKeyAGRKPLAKEGEWKN-UHFFFAOYSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.96
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 pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate with MolForge

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Related Compounds

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
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
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
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808219

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 19644829) is pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is CCCCCOC(=O)c1ccc(N2C(=O)C3C4CC(c5ccccc5)C(C4)C3C2=O)cc1.
What is the InChIKey of pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is AGRKPLAKEGEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-2-3-7-14-32-27(31)18-10-12-20(13-11-18)28-25(29)23-19-15-21(17-8-5-4-6-9-17)22(16-19)24(23)26(28)30/h4-6,8-13,19,21-24H,2-3,7,14-16H2,1H3.
What are the key properties of pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 431.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 19644829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).