9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione

C22H30ClN5O2 — CID 14370160

IUPAC9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione
SMILESO=C1C2CC(C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)C1CCCC21
InChIInChI=1S/C22H30ClN5O2/c23-19-13-24-14-20(25-19)27-10-8-26(9-11-27)6-1-2-7-28-21(29)17-12-18(22(28)30)16-5-3-4-15(16)17/h13-18H,1-12H2
InChIKeyQRECIUUBYLTNQX-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.45
Rot. Bonds6

About 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione

9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione (PubChem CID 14370160) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione.

Molecular Properties

Compound Name9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione
PubChem CID14370160
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione
SMILESO=C1C2CC(C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)C1CCCC21
InChIInChI=1S/C22H30ClN5O2/c23-19-13-24-14-20(25-19)27-10-8-26(9-11-27)6-1-2-7-28-21(29)17-12-18(22(28)30)16-5-3-4-15(16)17/h13-18H,1-12H2
InChIKeyQRECIUUBYLTNQX-UHFFFAOYSA-N
XLogP2.45
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione?
The IUPAC name of 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione (CID 14370160) is 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione.
What is the SMILES notation for 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione?
The canonical SMILES for 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione is O=C1C2CC(C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)C1CCCC21.
What is the InChIKey of 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione?
The InChIKey is QRECIUUBYLTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c23-19-13-24-14-20(25-19)27-10-8-26(9-11-27)6-1-2-7-28-21(29)17-12-18(22(28)30)16-5-3-4-15(16)17/h13-18H,1-12H2.
What are the key properties of 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione?
9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione has a molecular weight of 431.97 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-9-azatricyclo[5.3.1.02,6]undecane-8,10-dione is sourced from PubChem (CID 14370160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).