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

C22H27NO3 — CID 167065929

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(CO)CC3)CC2=O)c(C)c1
InChIInChI=1S/C22H27NO3/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(25)12-22(13-19(21)26)6-8-23(14-24)9-7-22/h10-11,21,24H,6-9,12-14H2,1-3H3
InChIKeyZLTLZSIVOJNSPS-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.72
Rot. Bonds2

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 167065929) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID167065929
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(CO)CC3)CC2=O)c(C)c1
InChIInChI=1S/C22H27NO3/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(25)12-22(13-19(21)26)6-8-23(14-24)9-7-22/h10-11,21,24H,6-9,12-14H2,1-3H3
InChIKeyZLTLZSIVOJNSPS-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.72
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

3-(2,2-Difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425405
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425406
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425408
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425489
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425490
3-(2,2-Difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425497
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425498
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425503
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(1-fluoroethylsulfanyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477242
9-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139492674
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 154680003
3-(2,2-Difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undec-4-ene-8,10-dione
CID 155577257

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 167065929) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(CO)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is ZLTLZSIVOJNSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(25)12-22(13-19(21)26)6-8-23(14-24)9-7-22/h10-11,21,24H,6-9,12-14H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 353.46 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(hydroxymethyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 167065929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).