8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione

C21H24N2O3 — CID 155577244

IUPAC8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCC#Cc1cc(C)c(C2C(=O)NC3(CCN(C(C)=O)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-5-6-16-11-13(2)17(14(3)12-16)18-19(25)21(22-20(18)26)7-9-23(10-8-21)15(4)24/h11-12,18H,7-10H2,1-4H3,(H,22,26)
InChIKeyMNOPFBHOCNZLMH-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.84
Rot. Bonds1

About 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione

8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione (PubChem CID 155577244) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
PubChem CID155577244
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCC#Cc1cc(C)c(C2C(=O)NC3(CCN(C(C)=O)CC3)C2=O)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-5-6-16-11-13(2)17(14(3)12-16)18-19(25)21(22-20(18)26)7-9-23(10-8-21)15(4)24/h11-12,18H,7-10H2,1-4H3,(H,22,26)
InChIKeyMNOPFBHOCNZLMH-UHFFFAOYSA-N
XLogP1.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione (CID 155577244) is 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione is CC#Cc1cc(C)c(C2C(=O)NC3(CCN(C(C)=O)CC3)C2=O)c(C)c1.
What is the InChIKey of 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is MNOPFBHOCNZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-5-6-16-11-13(2)17(14(3)12-16)18-19(25)21(22-20(18)26)7-9-23(10-8-21)15(4)24/h11-12,18H,7-10H2,1-4H3,(H,22,26).
What are the key properties of 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione?
8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 352.43 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 155577244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).