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

C23H30ClN5O2 — CID 14086516

IUPAC4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C23H30ClN5O2/c24-18-14-25-15-19(26-18)28-12-10-27(11-13-28)8-1-2-9-29-22(30)20-16-4-3-5-17(7-6-16)21(20)23(29)31/h6-7,14-17,20-21H,1-5,8-13H2
InChIKeyJWYMJWDIWFHMKV-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.62
Rot. Bonds6

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

4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (PubChem CID 14086516) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
PubChem CID14086516
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C23H30ClN5O2/c24-18-14-25-15-19(26-18)28-12-10-27(11-13-28)8-1-2-9-29-22(30)20-16-4-3-5-17(7-6-16)21(20)23(29)31/h6-7,14-17,20-21H,1-5,8-13H2
InChIKeyJWYMJWDIWFHMKV-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione (CID 14086516) is 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-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-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
The InChIKey is JWYMJWDIWFHMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c24-18-14-25-15-19(26-18)28-12-10-27(11-13-28)8-1-2-9-29-22(30)20-16-4-3-5-17(7-6-16)21(20)23(29)31/h6-7,14-17,20-21H,1-5,8-13H2.
What are the key properties of 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione?
4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione has a molecular weight of 443.98 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione is sourced from PubChem (CID 14086516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).