[(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C22H32N2O4 — CID 101408156

IUPAC[(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)O[C@@]12C=C(C)[C@@H](C3C(=O)N(CCCN4CCCCC4)C(=O)C31)[C@H](C)C2
InChIInChI=1S/C22H32N2O4/c1-14-12-22(28-16(3)25)13-15(2)17(14)18-19(22)21(27)24(20(18)26)11-7-10-23-8-5-4-6-9-23/h12,15,17-19H,4-11,13H2,1-3H3/t15-,17-,18?,19?,22-/m1/s1
InChIKeyGDGACWZMOHJFET-BGZHRWQCSA-N
MW388.51 g/mol
LogP2.38
Rot. Bonds5

About [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 101408156) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID101408156
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)O[C@@]12C=C(C)[C@@H](C3C(=O)N(CCCN4CCCCC4)C(=O)C31)[C@H](C)C2
InChIInChI=1S/C22H32N2O4/c1-14-12-22(28-16(3)25)13-15(2)17(14)18-19(22)21(27)24(20(18)26)11-7-10-23-8-5-4-6-9-23/h12,15,17-19H,4-11,13H2,1-3H3/t15-,17-,18?,19?,22-/m1/s1
InChIKeyGDGACWZMOHJFET-BGZHRWQCSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate with MolForge

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Related Compounds

[2-(3-piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
CID 67080770
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 101060427
[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 11555810
5-propan-2-yl-1-(3-pyrrolidin-1-ylpropyl)-1,3-diazinane-2,4,6-trione
CID 115948114
(15S,19S)-17-(2-piperidin-1-ylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1214701
(15R,19R)-17-(2-piperidin-1-ylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1214699
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
1-(2-methylprop-2-enyl)-4-[3-[2-[3-[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propoxy]ethoxy]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741319
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999542

Frequently Asked Questions

What is the IUPAC name of [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 101408156) is [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is CC(=O)O[C@@]12C=C(C)[C@@H](C3C(=O)N(CCCN4CCCCC4)C(=O)C31)[C@H](C)C2.
What is the InChIKey of [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is GDGACWZMOHJFET-BGZHRWQCSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-14-12-22(28-16(3)25)13-15(2)17(14)18-19(22)21(27)24(20(18)26)11-7-10-23-8-5-4-6-9-23/h12,15,17-19H,4-11,13H2,1-3H3/t15-,17-,18?,19?,22-/m1/s1.
What are the key properties of [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 388.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,11R)-8,11-dimethyl-3,5-dioxo-4-(3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 101408156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).