1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C24H26Cl2N4O3 — CID 161159122

IUPAC1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1CCN(c2ccc(Cl)cc2)CC1.O=C1NC(=O)C2(CCN(c3ccc(Cl)cc3)CC2)N1
InChIInChI=1S/C13H14ClN3O2.C11H12ClNO/c14-9-1-3-10(4-2-9)17-7-5-13(6-8-17)11(18)15-12(19)16-13;12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2,(H2,15,16,18,19);1-4H,5-8H2
InChIKeyUPRRUZZBEHZTSD-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.03
Rot. Bonds2

About 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 161159122) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID161159122
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Name1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1CCN(c2ccc(Cl)cc2)CC1.O=C1NC(=O)C2(CCN(c3ccc(Cl)cc3)CC2)N1
InChIInChI=1S/C13H14ClN3O2.C11H12ClNO/c14-9-1-3-10(4-2-9)17-7-5-13(6-8-17)11(18)15-12(19)16-13;12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2,(H2,15,16,18,19);1-4H,5-8H2
InChIKeyUPRRUZZBEHZTSD-UHFFFAOYSA-N
XLogP4.03
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 161159122) is 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1CCN(c2ccc(Cl)cc2)CC1.O=C1NC(=O)C2(CCN(c3ccc(Cl)cc3)CC2)N1.
What is the InChIKey of 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UPRRUZZBEHZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2.C11H12ClNO/c14-9-1-3-10(4-2-9)17-7-5-13(6-8-17)11(18)15-12(19)16-13;12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2,(H2,15,16,18,19);1-4H,5-8H2.
What are the key properties of 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 489.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)piperidin-4-one;8-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 161159122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).