8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

C21H28ClN3O2 — CID 12840735

IUPAC8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN3O2/c22-17-4-3-5-18(14-17)24-11-8-23(9-12-24)10-13-25-19(26)15-21(16-20(25)27)6-1-2-7-21/h3-5,14H,1-2,6-13,15-16H2
InChIKeyATIJQZLSMDZBIR-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.17
Rot. Bonds4

About 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 12840735) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID12840735
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN3O2/c22-17-4-3-5-18(14-17)24-11-8-23(9-12-24)10-13-25-19(26)15-21(16-20(25)27)6-1-2-7-21/h3-5,14H,1-2,6-13,15-16H2
InChIKeyATIJQZLSMDZBIR-UHFFFAOYSA-N
XLogP3.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione (CID 12840735) is 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is ATIJQZLSMDZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c22-17-4-3-5-18(14-17)24-11-8-23(9-12-24)10-13-25-19(26)15-21(16-20(25)27)6-1-2-7-21/h3-5,14H,1-2,6-13,15-16H2.
What are the key properties of 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 389.93 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 12840735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).