8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride

C21H32Cl3N5O2 — CID 21271613

IUPAC8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
SMILESCl.Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C21H30ClN5O2.2ClH/c22-17-15-23-16-18(24-17)26-11-9-25(10-12-26)7-3-4-8-27-19(28)13-21(14-20(27)29)5-1-2-6-21;;/h15-16H,1-14H2;2*1H
InChIKeyDNTNKLMOIKWJTJ-UHFFFAOYSA-N
MW492.88 g/mol
LogP3.59
Rot. Bonds6

About 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride

8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride (PubChem CID 21271613) has the molecular formula C21H32Cl3N5O2 and a molecular weight of 492.88 g/mol. Its IUPAC name is 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride.

Molecular Properties

Compound Name8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
PubChem CID21271613
Molecular FormulaC21H32Cl3N5O2
Molecular Weight492.88 g/mol
Exact Mass491.16
IUPAC Name8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
SMILESCl.Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C21H30ClN5O2.2ClH/c22-17-15-23-16-18(24-17)26-11-9-25(10-12-26)7-3-4-8-27-19(28)13-21(14-20(27)29)5-1-2-6-21;;/h15-16H,1-14H2;2*1H
InChIKeyDNTNKLMOIKWJTJ-UHFFFAOYSA-N
XLogP3.59
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 53.59
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 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
The IUPAC name of 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride (CID 21271613) is 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride.
What is the SMILES notation for 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
The canonical SMILES for 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride is Cl.Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
The InChIKey is DNTNKLMOIKWJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2.2ClH/c22-17-15-23-16-18(24-17)26-11-9-25(10-12-26)7-3-4-8-27-19(28)13-21(14-20(27)29)5-1-2-6-21;;/h15-16H,1-14H2;2*1H.
What are the key properties of 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride?
8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride has a molecular weight of 492.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(6-chloropyrazin-2-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride is sourced from PubChem (CID 21271613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).