3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27N3O4 — CID 163355105

IUPAC3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2CC(CN3C(=O)NC4(CCOCC4)C3=O)CC2=O)cc1C
InChIInChI=1S/C21H27N3O4/c1-14-3-4-16(9-15(14)2)11-23-12-17(10-18(23)25)13-24-19(26)21(22-20(24)27)5-7-28-8-6-21/h3-4,9,17H,5-8,10-13H2,1-2H3,(H,22,27)
InChIKeyBIGMCYKHGVUHQI-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.75
Rot. Bonds4

About 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 163355105) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID163355105
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2CC(CN3C(=O)NC4(CCOCC4)C3=O)CC2=O)cc1C
InChIInChI=1S/C21H27N3O4/c1-14-3-4-16(9-15(14)2)11-23-12-17(10-18(23)25)13-24-19(26)21(22-20(24)27)5-7-28-8-6-21/h3-4,9,17H,5-8,10-13H2,1-2H3,(H,22,27)
InChIKeyBIGMCYKHGVUHQI-UHFFFAOYSA-N
XLogP1.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione (CID 163355105) is 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1ccc(CN2CC(CN3C(=O)NC4(CCOCC4)C3=O)CC2=O)cc1C.
What is the InChIKey of 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is BIGMCYKHGVUHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-3-4-16(9-15(14)2)11-23-12-17(10-18(23)25)13-24-19(26)21(22-20(24)27)5-7-28-8-6-21/h3-4,9,17H,5-8,10-13H2,1-2H3,(H,22,27).
What are the key properties of 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 385.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,4-dimethylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 163355105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).