8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

C23H31Cl2N3O2 — CID 11270912

IUPAC8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C23H31Cl2N3O2/c24-18-5-6-19(25)20(15-18)27-13-11-26(12-14-27)9-3-4-10-28-21(29)16-23(17-22(28)30)7-1-2-8-23/h5-6,15H,1-4,7-14,16-17H2
InChIKeyIVMAVCHNIRPHMA-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.61
Rot. Bonds6

About 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 11270912) has the molecular formula C23H31Cl2N3O2 and a molecular weight of 452.43 g/mol. Its IUPAC name is 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID11270912
Molecular FormulaC23H31Cl2N3O2
Molecular Weight452.43 g/mol
Exact Mass451.18
IUPAC Name8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C23H31Cl2N3O2/c24-18-5-6-19(25)20(15-18)27-13-11-26(12-14-27)9-3-4-10-28-21(29)16-23(17-22(28)30)7-1-2-8-23/h5-6,15H,1-4,7-14,16-17H2
InChIKeyIVMAVCHNIRPHMA-UHFFFAOYSA-N
XLogP4.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.61
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-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 11270912) is 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is IVMAVCHNIRPHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O2/c24-18-5-6-19(25)20(15-18)27-13-11-26(12-14-27)9-3-4-10-28-21(29)16-23(17-22(28)30)7-1-2-8-23/h5-6,15H,1-4,7-14,16-17H2.
What are the key properties of 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 452.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2,5-dichlorophenyl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 11270912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).