1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C26H35N3O3 — CID 44565403

IUPAC1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C26H35N3O3/c1-18-16-26(2)17-20(30)21(18)22-23(26)25(32)29(24(22)31)11-7-6-10-27-12-14-28(15-13-27)19-8-4-3-5-9-19/h3-5,8-9,18,21-23H,6-7,10-17H2,1-2H3
InChIKeyKLPPCDHCQOJYKU-UHFFFAOYSA-N
MW437.58 g/mol
LogP2.83
Rot. Bonds6

About 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565403) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565403
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C26H35N3O3/c1-18-16-26(2)17-20(30)21(18)22-23(26)25(32)29(24(22)31)11-7-6-10-27-12-14-28(15-13-27)19-8-4-3-5-9-19/h3-5,8-9,18,21-23H,6-7,10-17H2,1-2H3
InChIKeyKLPPCDHCQOJYKU-UHFFFAOYSA-N
XLogP2.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(6,6-Dimethyl-bicyclo[3.1.1]hept-2-ylmethyl)-piperidin-4-yl]-1,3-dihydro-indol-2-one
CID 11233481
1,7,7-Trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 661190
4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565404
1,11-Dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565420
1,11-Dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565455
4-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565456
4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565457
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione;hydrochloride
CID 49860202
2-phenylhexahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3838740
4-{4-[4-(4-Fluorophenyl)-1-piperazinyl]butyl}-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
CID 23723172
4-[4-(4-Benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565405
(15R,19S)-17-[4-(4-phenylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 118730950

Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565403) is 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is KLPPCDHCQOJYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18-16-26(2)17-20(30)21(18)22-23(26)25(32)29(24(22)31)11-7-6-10-27-12-14-28(15-13-27)19-8-4-3-5-9-19/h3-5,8-9,18,21-23H,6-7,10-17H2,1-2H3.
What are the key properties of 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 437.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).