3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

C26H32N2O3 — CID 139477626

IUPAC3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C4=NOC(C)(C)C4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H32N2O3/c1-6-7-19-12-17(2)23(18(3)13-19)24-20(29)14-26(15-21(24)30)8-10-28(11-9-26)22-16-25(4,5)31-27-22/h12-13,24H,8-11,14-16H2,1-5H3
InChIKeyIXJAXGYQRIVZBN-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.29
Rot. Bonds1

About 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477626) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477626
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C4=NOC(C)(C)C4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H32N2O3/c1-6-7-19-12-17(2)23(18(3)13-19)24-20(29)14-26(15-21(24)30)8-10-28(11-9-26)22-16-25(4,5)31-27-22/h12-13,24H,8-11,14-16H2,1-5H3
InChIKeyIXJAXGYQRIVZBN-UHFFFAOYSA-N
XLogP4.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-methyl-3-azaspiro[5.5]undecane-8,10-dione
CID 139425359
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139425410
3-(4,5-Dihydro-1,3-oxazol-2-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477992
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-methoxyimino-3,3-dimethylbutanoyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685122
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2Z)-2-hydroxyiminopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685123
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 154685139
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685140
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-methoxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685141
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminopropanoyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685147
2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
CID 155577311
2'-(2,6-Dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
CID 155577340
3-(5,5-dimethyl-4H-1,2-oxazole-3-carbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 156078367

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477626) is 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C4=NOC(C)(C)C4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is IXJAXGYQRIVZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-6-7-19-12-17(2)23(18(3)13-19)24-20(29)14-26(15-21(24)30)8-10-28(11-9-26)22-16-25(4,5)31-27-22/h12-13,24H,8-11,14-16H2,1-5H3.
What are the key properties of 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 420.55 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).