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

C26H30ClN3O2 — CID 14086477

IUPAC4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H30ClN3O2/c27-17-4-3-5-18(16-17)29-14-12-28(13-15-29)10-1-2-11-30-25(31)23-21-8-9-22(24(23)26(30)32)20-7-6-19(20)21/h3-9,16,19-24H,1-2,10-15H2
InChIKeyBAGRNOLJNGNKJI-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.46
Rot. Bonds6

About 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

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 (PubChem CID 14086477) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID14086477
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H30ClN3O2/c27-17-4-3-5-18(16-17)29-14-12-28(13-15-29)10-1-2-11-30-25(31)23-21-8-9-22(24(23)26(30)32)20-7-6-19(20)21/h3-9,16,19-24H,1-2,10-15H2
InChIKeyBAGRNOLJNGNKJI-UHFFFAOYSA-N
XLogP3.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
(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
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086474
4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 14086524
N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
CID 11442899
5-amino-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one;dihydrochloride
CID 19027729
(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
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-cyclohexylpyrrolidine-2,5-dione
CID 25269976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 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?
The InChIKey is BAGRNOLJNGNKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c27-17-4-3-5-18(16-17)29-14-12-28(13-15-29)10-1-2-11-30-25(31)23-21-8-9-22(24(23)26(30)32)20-7-6-19(20)21/h3-9,16,19-24H,1-2,10-15H2.
What are the key properties of 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?
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 has a molecular weight of 452.00 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14086477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).