9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione

C28H30N2O4 — CID 139477270

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COc4ccccn4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C28H30N2O4/c1-4-7-21-14-19(2)26(20(3)15-21)27-22(31)16-28(17-23(27)32)9-12-30(13-10-28)25(33)18-34-24-8-5-6-11-29-24/h5-6,8,11,14-15,27H,9-10,12-13,16-18H2,1-3H3
InChIKeyLHZQYYOSRSUNMP-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.77
Rot. Bonds4

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477270) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477270
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COc4ccccn4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C28H30N2O4/c1-4-7-21-14-19(2)26(20(3)15-21)27-22(31)16-28(17-23(27)32)9-12-30(13-10-28)25(33)18-34-24-8-5-6-11-29-24/h5-6,8,11,14-15,27H,9-10,12-13,16-18H2,1-3H3
InChIKeyLHZQYYOSRSUNMP-UHFFFAOYSA-N
XLogP3.77
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.77
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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Related Compounds

4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
CID 157372914
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 167065880
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477630
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139478002
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685140
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
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 164708868
3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139492678
8-(2,6-dimethyl-4-prop-1-ynylphenyl)-2-azaspiro[4.5]decane-3,7,9-trione
CID 155577352
4-(2,6-dimethyl-4-prop-1-ynylphenyl)-N-methyl-3,5-dioxo-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 155591963
1-(3,5-dimethylpiperidin-1-yl)-2-pyridin-2-yloxyethanone
CID 112788689

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477270) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COc4ccccn4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is LHZQYYOSRSUNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-4-7-21-14-19(2)26(20(3)15-21)27-22(31)16-28(17-23(27)32)9-12-30(13-10-28)25(33)18-34-24-8-5-6-11-29-24/h5-6,8,11,14-15,27H,9-10,12-13,16-18H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 458.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).