8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione

C20H21NO3 — CID 155577352

IUPAC8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CNC(=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C20H21NO3/c1-4-5-14-6-12(2)18(13(3)7-14)19-15(22)8-20(9-16(19)23)10-17(24)21-11-20/h6-7,19H,8-11H2,1-3H3,(H,21,24)
InChIKeyNRXYSXKCMLMDBX-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.20
Rot. Bonds1

About 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione

8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione (PubChem CID 155577352) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione.

Molecular Properties

Compound Name8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione
PubChem CID155577352
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CNC(=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C20H21NO3/c1-4-5-14-6-12(2)18(13(3)7-14)19-15(22)8-20(9-16(19)23)10-17(24)21-11-20/h6-7,19H,8-11H2,1-3H3,(H,21,24)
InChIKeyNRXYSXKCMLMDBX-UHFFFAOYSA-N
XLogP2.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.20
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-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione?
The IUPAC name of 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione (CID 155577352) is 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione.
What is the SMILES notation for 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione?
The canonical SMILES for 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione is CC#Cc1cc(C)c(C2C(=O)CC3(CNC(=O)C3)CC2=O)c(C)c1.
What is the InChIKey of 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione?
The InChIKey is NRXYSXKCMLMDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-5-14-6-12(2)18(13(3)7-14)19-15(22)8-20(9-16(19)23)10-17(24)21-11-20/h6-7,19H,8-11H2,1-3H3,(H,21,24).
What are the key properties of 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione?
8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione has a molecular weight of 323.39 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione is sourced from PubChem (CID 155577352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).