4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C30H33N3O2 — CID 15181797

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33N3O2/c34-29-26-22-11-12-23(25-19-24(22)25)27(26)30(35)33(29)18-15-31-13-16-32(17-14-31)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,22-28H,13-19H2
InChIKeyZEABYCXQNJNAHU-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.45
Rot. Bonds6

About 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 15181797) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID15181797
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33N3O2/c34-29-26-22-11-12-23(25-19-24(22)25)27(26)30(35)33(29)18-15-31-13-16-32(17-14-31)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,22-28H,13-19H2
InChIKeyZEABYCXQNJNAHU-UHFFFAOYSA-N
XLogP3.45
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 10256028
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
(1R,2S,6R,7R,8S,10S)-4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98123815
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
3-[(1R,2R,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940905
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 85474236
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 15181797) is 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ZEABYCXQNJNAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c34-29-26-22-11-12-23(25-19-24(22)25)27(26)30(35)33(29)18-15-31-13-16-32(17-14-31)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,22-28H,13-19H2.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 467.61 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 15181797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).