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

C26H28N2O2S — CID 167065880

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(Sc4ccccn4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H28N2O2S/c1-4-7-20-14-18(2)24(19(3)15-20)25-21(29)16-26(17-22(25)30)9-12-28(13-10-26)31-23-8-5-6-11-27-23/h5-6,8,11,14-15,25H,9-10,12-13,16-17H2,1-3H3
InChIKeyRNOFHTPBYSLDGV-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.87
Rot. Bonds3

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 167065880) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID167065880
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(Sc4ccccn4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H28N2O2S/c1-4-7-20-14-18(2)24(19(3)15-20)25-21(29)16-26(17-22(25)30)9-12-28(13-10-26)31-23-8-5-6-11-27-23/h5-6,8,11,14-15,25H,9-10,12-13,16-17H2,1-3H3
InChIKeyRNOFHTPBYSLDGV-UHFFFAOYSA-N
XLogP4.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione (CID 167065880) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(Sc4ccccn4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is RNOFHTPBYSLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-4-7-20-14-18(2)24(19(3)15-20)25-21(29)16-26(17-22(25)30)9-12-28(13-10-26)31-23-8-5-6-11-27-23/h5-6,8,11,14-15,25H,9-10,12-13,16-17H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 432.59 g/mol, XLogP of 4.87, 3 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-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 167065880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).