3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H30N4O5 — CID 110247372

IUPAC3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCC(=O)N1CCC2(CC1)NC(=O)N(C1CCCN(C(=O)COc3ccccc3)C1)C2=O
InChIInChI=1S/C23H30N4O5/c1-2-19(28)25-13-10-23(11-14-25)21(30)27(22(31)24-23)17-7-6-12-26(15-17)20(29)16-32-18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H,24,31)
InChIKeyDMELUWWZQNTGSW-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.38
Rot. Bonds5

About 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110247372) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110247372
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCC(=O)N1CCC2(CC1)NC(=O)N(C1CCCN(C(=O)COc3ccccc3)C1)C2=O
InChIInChI=1S/C23H30N4O5/c1-2-19(28)25-13-10-23(11-14-25)21(30)27(22(31)24-23)17-7-6-12-26(15-17)20(29)16-32-18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H,24,31)
InChIKeyDMELUWWZQNTGSW-UHFFFAOYSA-N
XLogP1.38
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620594
3-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620597
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
3-(1-benzoylpiperidin-3-yl)-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110247352
N-[2-[3-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 110084309
8-ethyl-3-[1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084314
8-benzoyl-3-[(3S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 126417098
3-(1-benzoylpiperidin-3-yl)-8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110075843
8-ethyl-3-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084338
1-[3-(2-phenoxyethoxy)piperidin-1-yl]propan-1-one
CID 42844214
3-[(3R)-1-(3-cyclopentylpropanoyl)piperidin-3-yl]-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620556
3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084320

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110247372) is 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCC(=O)N1CCC2(CC1)NC(=O)N(C1CCCN(C(=O)COc3ccccc3)C1)C2=O.
What is the InChIKey of 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DMELUWWZQNTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-2-19(28)25-13-10-23(11-14-25)21(30)27(22(31)24-23)17-7-6-12-26(15-17)20(29)16-32-18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H,24,31).
What are the key properties of 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 442.52 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenoxyacetyl)piperidin-3-yl]-8-propanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110247372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).