4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H26ClN5O2 — CID 14086443

IUPAC4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C21H26ClN5O2/c22-16-5-6-17(24-23-16)26-11-9-25(10-12-26)7-1-2-8-27-20(28)18-14-3-4-15(13-14)19(18)21(27)29/h3-6,14-15,18-19H,1-2,7-13H2
InChIKeyTUHQVHPAXYXDAU-UHFFFAOYSA-N
MW415.93 g/mol
LogP1.84
Rot. Bonds6

About 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 14086443) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID14086443
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C21H26ClN5O2/c22-16-5-6-17(24-23-16)26-11-9-25(10-12-26)7-1-2-8-27-20(28)18-14-3-4-15(13-14)19(18)21(27)29/h3-6,14-15,18-19H,1-2,7-13H2
InChIKeyTUHQVHPAXYXDAU-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 51.84
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-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 14086443) is 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TUHQVHPAXYXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c22-16-5-6-17(24-23-16)26-11-9-25(10-12-26)7-1-2-8-27-20(28)18-14-3-4-15(13-14)19(18)21(27)29/h3-6,14-15,18-19H,1-2,7-13H2.
What are the key properties of 4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 415.93 g/mol, XLogP of 1.84, 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-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 14086443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).