[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

C31H32ClN3O8 — CID 22828279

IUPAC[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
SMILESO=C(O)C(=O)O.O=C(OC(CN1CCN(c2cccc(Cl)c2)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C29H30ClN3O4.C2H2O4/c30-22-7-4-8-23(16-22)32-13-11-31(12-14-32)17-24(37-29(36)19-5-2-1-3-6-19)18-33-27(34)25-20-9-10-21(15-20)26(25)28(33)35;3-1(4)2(5)6/h1-10,16,20-21,24-26H,11-15,17-18H2;(H,3,4)(H,5,6)/t20-,21?,24?,25-,26?;/m0./s1
InChIKeyGEFCYYXSMZWMGZ-CMWLMBKPSA-N
MW610.06 g/mol
LogP2.65
Rot. Bonds7

About [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

[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 (PubChem CID 22828279) has the molecular formula C31H32ClN3O8 and a molecular weight of 610.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22828279
Molecular FormulaC31H32ClN3O8
Molecular Weight610.06 g/mol
Exact Mass609.19
IUPAC Name[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
SMILESO=C(O)C(=O)O.O=C(OC(CN1CCN(c2cccc(Cl)c2)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C29H30ClN3O4.C2H2O4/c30-22-7-4-8-23(16-22)32-13-11-31(12-14-32)17-24(37-29(36)19-5-2-1-3-6-19)18-33-27(34)25-20-9-10-21(15-20)26(25)28(33)35;3-1(4)2(5)6/h1-10,16,20-21,24-26H,11-15,17-18H2;(H,3,4)(H,5,6)/t20-,21?,24?,25-,26?;/m0./s1
InChIKeyGEFCYYXSMZWMGZ-CMWLMBKPSA-N
XLogP2.65
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
CID 13304595
(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
(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
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
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
(6S,7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18601458
3-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethoxypropyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 70450403
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate
CID 70515152
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 10247408
(1R,2R,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130117
3-chloro-N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]benzamide
CID 124777490

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)C(=O)O.O=C(OC(CN1CCN(c2cccc(Cl)c2)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is GEFCYYXSMZWMGZ-CMWLMBKPSA-N. The full InChI is InChI=1S/C29H30ClN3O4.C2H2O4/c30-22-7-4-8-23(16-22)32-13-11-31(12-14-32)17-24(37-29(36)19-5-2-1-3-6-19)18-33-27(34)25-20-9-10-21(15-20)26(25)28(33)35;3-1(4)2(5)6/h1-10,16,20-21,24-26H,11-15,17-18H2;(H,3,4)(H,5,6)/t20-,21?,24?,25-,26?;/m0./s1.
What are the key properties of [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?
[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 has a molecular weight of 610.06 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22828279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).