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

C22H25NO4 — CID 3119357

IUPACcyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C22H25NO4/c24-20-18-14-6-7-15(12-14)19(18)21(25)23(20)16-10-8-13(9-11-16)22(26)27-17-4-2-1-3-5-17/h8-11,14-15,17-19H,1-7,12H2
InChIKeyVWHFQKYNWMUPLL-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.71
Rot. Bonds3

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

cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3119357) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3119357
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namecyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(OC1CCCCC1)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C22H25NO4/c24-20-18-14-6-7-15(12-14)19(18)21(25)23(20)16-10-8-13(9-11-16)22(26)27-17-4-2-1-3-5-17/h8-11,14-15,17-19H,1-7,12H2
InChIKeyVWHFQKYNWMUPLL-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 4-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 100799550
cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 17456807
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(4-bromophenyl) 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98151421
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate
CID 98337585
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 6595650
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
(2,3-dimethylphenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6595579
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3518307
4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5094599
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3119357) is cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is O=C(OC1CCCCC1)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is VWHFQKYNWMUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-20-18-14-6-7-15(12-14)19(18)21(25)23(20)16-10-8-13(9-11-16)22(26)27-17-4-2-1-3-5-17/h8-11,14-15,17-19H,1-7,12H2.
What are the key properties of cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3119357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).