N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide

C25H31NO4 — CID 155592151

IUPACN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)COC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H31NO4/c1-5-6-18-11-16(2)23(17(3)12-18)24-20(27)13-25(14-21(24)28)9-7-19(8-10-25)26-22(29)15-30-4/h11-12,19,24H,7-10,13-15H2,1-4H3,(H,26,29)
InChIKeyYANIQXUYMZOKEG-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.38
Rot. Bonds4

About N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide

N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide (PubChem CID 155592151) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide
PubChem CID155592151
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC NameN-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)COC)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H31NO4/c1-5-6-18-11-16(2)23(17(3)12-18)24-20(27)13-25(14-21(24)28)9-7-19(8-10-25)26-22(29)15-30-4/h11-12,19,24H,7-10,13-15H2,1-4H3,(H,26,29)
InChIKeyYANIQXUYMZOKEG-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.38
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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Related Compounds

N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-1,3-oxazole-5-carboxamide
CID 155592120
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139425410
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
9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
CID 155577264
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477630
N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide
CID 155591931
8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione
CID 155577352
tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate
CID 155592172
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
N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139478016
2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502293
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide?
The IUPAC name of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide (CID 155592151) is N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide?
The canonical SMILES for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCC(NC(=O)COC)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide?
The InChIKey is YANIQXUYMZOKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-6-18-11-16(2)23(17(3)12-18)24-20(27)13-25(14-21(24)28)9-7-19(8-10-25)26-22(29)15-30-4/h11-12,19,24H,7-10,13-15H2,1-4H3,(H,26,29).
What are the key properties of N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide?
N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide has a molecular weight of 409.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-2,4-dioxospiro[5.5]undecan-9-yl]-2-methoxyacetamide is sourced from PubChem (CID 155592151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).