8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

C24H35N3O2 — CID 12840737

IUPAC8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIInChI=1S/C24H35N3O2/c1-20-8-2-3-9-21(20)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-24(19-23(27)29)10-4-5-11-24/h2-3,8-9H,4-7,10-19H2,1H3
InChIKeyWGZHEOCPGHYCAZ-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.61
Rot. Bonds6

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

8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 12840737) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID12840737
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESCc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIInChI=1S/C24H35N3O2/c1-20-8-2-3-9-21(20)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-24(19-23(27)29)10-4-5-11-24/h2-3,8-9H,4-7,10-19H2,1H3
InChIKeyWGZHEOCPGHYCAZ-UHFFFAOYSA-N
XLogP3.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 12840737) is 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is Cc1ccccc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1.
What is the InChIKey of 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is WGZHEOCPGHYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-20-8-2-3-9-21(20)26-16-14-25(15-17-26)12-6-7-13-27-22(28)18-24(19-23(27)29)10-4-5-11-24/h2-3,8-9H,4-7,10-19H2,1H3.
What are the key properties of 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 397.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 12840737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).