4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride

C23H29Cl2N5O2 — CID 14086455

IUPAC4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
SMILESCl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C23H28ClN5O2.ClH/c24-18-5-6-19(26-25-18)28-11-9-27(10-12-28)7-1-2-8-29-22(30)20-14-3-4-15(17-13-16(14)17)21(20)23(29)31;/h3-6,14-17,20-21H,1-2,7-13H2;1H
InChIKeySIKHXSANFCPZTN-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.51
Rot. Bonds6

About 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride

4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride (PubChem CID 14086455) has the molecular formula C23H29Cl2N5O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
PubChem CID14086455
Molecular FormulaC23H29Cl2N5O2
Molecular Weight478.42 g/mol
Exact Mass477.17
IUPAC Name4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
SMILESCl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C23H28ClN5O2.ClH/c24-18-5-6-19(26-25-18)28-11-9-27(10-12-28)7-1-2-8-29-22(30)20-14-3-4-15(17-13-16(14)17)21(20)23(29)31;/h3-6,14-17,20-21H,1-2,7-13H2;1H
InChIKeySIKHXSANFCPZTN-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.51
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-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
The IUPAC name of 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride (CID 14086455) is 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride.
What is the SMILES notation for 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
The canonical SMILES for 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride is Cl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
The InChIKey is SIKHXSANFCPZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2.ClH/c24-18-5-6-19(26-25-18)28-11-9-27(10-12-28)7-1-2-8-29-22(30)20-14-3-4-15(17-13-16(14)17)21(20)23(29)31;/h3-6,14-17,20-21H,1-2,7-13H2;1H.
What are the key properties of 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride has a molecular weight of 478.42 g/mol, XLogP of 2.51, 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-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride is sourced from PubChem (CID 14086455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).