3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one

C26H29NO3 — CID 139425366

IUPAC3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one
SMILESC#CCOC1=C(c2c(C)cc(C#CC)cc2C)C(=O)CC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C26H29NO3/c1-6-8-21-14-18(3)24(19(4)15-21)25-22(29)16-26(17-23(25)30-13-7-2)9-11-27(12-10-26)20(5)28/h2,14-15H,9-13,16-17H2,1,3-5H3
InChIKeyOBKVWWBFFURZHE-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.03
Rot. Bonds3

About 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one

3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one (PubChem CID 139425366) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one
PubChem CID139425366
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one
SMILESC#CCOC1=C(c2c(C)cc(C#CC)cc2C)C(=O)CC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C26H29NO3/c1-6-8-21-14-18(3)24(19(4)15-21)25-22(29)16-26(17-23(25)30-13-7-2)9-11-27(12-10-26)20(5)28/h2,14-15H,9-13,16-17H2,1,3-5H3
InChIKeyOBKVWWBFFURZHE-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] propan-2-yl carbonate
CID 139425504
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate
CID 139425365
[3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate
CID 139477280
2-methoxyethyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-(2-methoxyethoxycarbonyloxy)-10-oxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
CID 139477125
[3-[2-(difluoromethoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478210
tert-butyl 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-methoxy-4,10-dioxo-3-azaspiro[5.5]undec-8-ene-3-carboxylate
CID 155577320
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyrimidine-4-carbonyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478047
[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-(pyridine-2-carbonylcarbamoyl)-3-azaspiro[5.5]undec-8-en-8-yl] methyl carbonate
CID 139478086
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
CID 154680031
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
2-[(E)-[2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoethylidene]amino]oxyacetonitrile
CID 154685149
8-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 155577244

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one (CID 139425366) is 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one is C#CCOC1=C(c2c(C)cc(C#CC)cc2C)C(=O)CC2(CCN(C(C)=O)CC2)C1.
What is the InChIKey of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one?
The InChIKey is OBKVWWBFFURZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-6-8-21-14-18(3)24(19(4)15-21)25-22(29)16-26(17-23(25)30-13-7-2)9-11-27(12-10-26)20(5)28/h2,14-15H,9-13,16-17H2,1,3-5H3.
What are the key properties of 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one?
3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one has a molecular weight of 403.52 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8-prop-2-ynoxy-3-azaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 139425366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).