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

C24H31NO2 — CID 167065922

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H31NO2/c1-6-7-19-12-17(4)22(18(5)13-19)23-20(26)14-24(15-21(23)27)8-10-25(11-9-24)16(2)3/h12-13,16,23H,8-11,14-15H2,1-5H3
InChIKeyJZQOFMPTVYMPRL-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.18
Rot. Bonds2

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 167065922) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID167065922
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H31NO2/c1-6-7-19-12-17(4)22(18(5)13-19)23-20(26)14-24(15-21(23)27)8-10-25(11-9-24)16(2)3/h12-13,16,23H,8-11,14-15H2,1-5H3
InChIKeyJZQOFMPTVYMPRL-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione (CID 167065922) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)C)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is JZQOFMPTVYMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-6-7-19-12-17(4)22(18(5)13-19)23-20(26)14-24(15-21(23)27)8-10-25(11-9-24)16(2)3/h12-13,16,23H,8-11,14-15H2,1-5H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 365.52 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 167065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).