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

C24H28N2O3 — CID 139477992

IUPAC3-(4,5-dihydro-1,3-oxazol-2-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=NCCO4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H28N2O3/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(27)14-24(15-20(22)28)6-9-26(10-7-24)23-25-8-11-29-23/h12-13,22H,6-11,14-15H2,1-3H3
InChIKeyRVFHCNIZDFWVKO-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.16
Rot. Bonds1

About 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

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 (PubChem CID 139477992) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-oxazol-2-yl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477992
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-(4,5-dihydro-1,3-oxazol-2-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=NCCO4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H28N2O3/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(27)14-24(15-20(22)28)6-9-26(10-7-24)23-25-8-11-29-23/h12-13,22H,6-11,14-15H2,1-3H3
InChIKeyRVFHCNIZDFWVKO-UHFFFAOYSA-N
XLogP3.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C4=NCCO4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is RVFHCNIZDFWVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(27)14-24(15-20(22)28)6-9-26(10-7-24)23-25-8-11-29-23/h12-13,22H,6-11,14-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 392.50 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139477992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).