4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

C23H31N5O2 — CID 14086514

IUPAC4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O2/c29-21-19-17-5-3-6-18(8-7-17)20(19)22(30)28(21)12-2-1-11-26-13-15-27(16-14-26)23-24-9-4-10-25-23/h4,7-10,17-20H,1-3,5-6,11-16H2
InChIKeyKJIWJSBTOGYVKH-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.97
Rot. Bonds6

About 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione

4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (PubChem CID 14086514) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
PubChem CID14086514
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O2/c29-21-19-17-5-3-6-18(8-7-17)20(19)22(30)28(21)12-2-1-11-26-13-15-27(16-14-26)23-24-9-4-10-25-23/h4,7-10,17-20H,1-3,5-6,11-16H2
InChIKeyKJIWJSBTOGYVKH-UHFFFAOYSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 91273
Zalospirone
CID 163925
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3A,4,7,7
CID 14086439
(1S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 60559
2-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-hexahydro-isoindole-1,3-dione;C4H4O4
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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 9804072
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;hydrochloride
CID 9804071
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione
CID 12840712
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione
CID 12840714
4-[2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44398921
4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44399218
4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione;hydrochloride
CID 49860203

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (CID 14086514) is 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The InChIKey is KJIWJSBTOGYVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c29-21-19-17-5-3-6-18(8-7-17)20(19)22(30)28(21)12-2-1-11-26-13-15-27(16-14-26)23-24-9-4-10-25-23/h4,7-10,17-20H,1-3,5-6,11-16H2.
What are the key properties of 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione has a molecular weight of 409.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is sourced from PubChem (CID 14086514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).