2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione

C24H27NO6 — CID 162502293

IUPAC2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C2COCCO2)C3)c(OC)c1
InChIInChI=1S/C24H27NO6/c1-4-5-16-8-15(2)21(19(9-16)29-3)22-17(26)10-24(11-18(22)27)13-25(14-24)23(28)20-12-30-6-7-31-20/h8-9,20,22H,6-7,10-14H2,1-3H3
InChIKeyXOEPYQFCSIDJMA-UHFFFAOYSA-N
MW425.48 g/mol
LogP1.63
Rot. Bonds3

About 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione

2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione (PubChem CID 162502293) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione.

Molecular Properties

Compound Name2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
PubChem CID162502293
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C2COCCO2)C3)c(OC)c1
InChIInChI=1S/C24H27NO6/c1-4-5-16-8-15(2)21(19(9-16)29-3)22-17(26)10-24(11-18(22)27)13-25(14-24)23(28)20-12-30-6-7-31-20/h8-9,20,22H,6-7,10-14H2,1-3H3
InChIKeyXOEPYQFCSIDJMA-UHFFFAOYSA-N
XLogP1.63
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
N-tert-butyl-9-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139477598
2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-5-(oxan-4-yl)cyclohexane-1,3-dione
CID 118548785
9-(4-ethynyl-2-methoxy-6-methylphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
CID 118548801
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477630
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 155591938
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139425410
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione
CID 155577352
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685140
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-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
CID 139415809

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The IUPAC name of 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) is 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione.
What is the SMILES notation for 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The canonical SMILES for 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CC2=O)CN(C(=O)C2COCCO2)C3)c(OC)c1.
What is the InChIKey of 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
The InChIKey is XOEPYQFCSIDJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-5-16-8-15(2)21(19(9-16)29-3)22-17(26)10-24(11-18(22)27)13-25(14-24)23(28)20-12-30-6-7-31-20/h8-9,20,22H,6-7,10-14H2,1-3H3.
What are the key properties of 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione?
2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione has a molecular weight of 425.48 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxane-2-carbonyl)-7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-azaspiro[3.5]nonane-6,8-dione is sourced from PubChem (CID 162502293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).