9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione

C23H28N2O3 — CID 155577264

IUPAC9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCNN(C(C)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H28N2O3/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(27)13-23(14-20(22)28)7-9-24-25(10-8-23)17(4)26/h11-12,22,24H,7-10,13-14H2,1-4H3
InChIKeyDZVYCQNXWGNVMP-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.82
Rot. Bonds1

About 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione

9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione (PubChem CID 155577264) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione.

Molecular Properties

Compound Name9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
PubChem CID155577264
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCNN(C(C)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H28N2O3/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(27)13-23(14-20(22)28)7-9-24-25(10-8-23)17(4)26/h11-12,22,24H,7-10,13-14H2,1-4H3
InChIKeyDZVYCQNXWGNVMP-UHFFFAOYSA-N
XLogP2.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione?
The IUPAC name of 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione (CID 155577264) is 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione.
What is the SMILES notation for 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione?
The canonical SMILES for 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCNN(C(C)=O)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione?
The InChIKey is DZVYCQNXWGNVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(27)13-23(14-20(22)28)7-9-24-25(10-8-23)17(4)26/h11-12,22,24H,7-10,13-14H2,1-4H3.
What are the key properties of 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione?
9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione has a molecular weight of 380.49 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione is sourced from PubChem (CID 155577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).