(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H24ClN3O3 — CID 11463772

IUPAC(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C(C(=O)N1OCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H24ClN3O3/c22-16-2-1-3-17(13-16)24-8-6-23(7-9-24)10-11-28-25-20(26)18-14-4-5-15(12-14)19(18)21(25)27/h1-5,13-15,18-19H,6-12H2/t14-,15+,18?,19?
InChIKeyKQONSXLQFOLHMD-MYMYQCDVSA-N
MW401.89 g/mol
LogP2.20
Rot. Bonds5

About (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11463772) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11463772
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C(C(=O)N1OCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H24ClN3O3/c22-16-2-1-3-17(13-16)24-8-6-23(7-9-24)10-11-28-25-20(26)18-14-4-5-15(12-14)19(18)21(25)27/h1-5,13-15,18-19H,6-12H2/t14-,15+,18?,19?
InChIKeyKQONSXLQFOLHMD-MYMYQCDVSA-N
XLogP2.20
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.20
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'}

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Related Compounds

2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile
CID 44515237
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propan-2-yl] benzoate;oxalic acid
CID 22828279
(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25266539
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate
CID 10621874
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl-methanidylazanium
CID 20756629
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44516170
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidin-3-yl]methanol
CID 131905298
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11463772) is (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C(C(=O)N1OCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KQONSXLQFOLHMD-MYMYQCDVSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-16-2-1-3-17(13-16)24-8-6-23(7-9-24)10-11-28-25-20(26)18-14-4-5-15(12-14)19(18)21(25)27/h1-5,13-15,18-19H,6-12H2/t14-,15+,18?,19?.
What are the key properties of (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 401.89 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11463772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).