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

C21H26ClNO2 — CID 139415809

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCNCC3)CC2=O)c(C)c1.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(23)12-21(13-18(20)24)6-8-22-9-7-21;/h10-11,20,22H,6-9,12-13H2,1-3H3;1H
InChIKeyNTJRJXMJWJEUJV-UHFFFAOYSA-N
MW359.90 g/mol
LogP3.48
Rot. Bonds1

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride (PubChem CID 139415809) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
PubChem CID139415809
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCNCC3)CC2=O)c(C)c1.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(23)12-21(13-18(20)24)6-8-22-9-7-21;/h10-11,20,22H,6-9,12-13H2,1-3H3;1H
InChIKeyNTJRJXMJWJEUJV-UHFFFAOYSA-N
XLogP3.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride (CID 139415809) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride is CC#Cc1cc(C)c(C2C(=O)CC3(CCNCC3)CC2=O)c(C)c1.Cl.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
The InChIKey is NTJRJXMJWJEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.ClH/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(23)12-21(13-18(20)24)6-8-22-9-7-21;/h10-11,20,22H,6-9,12-13H2,1-3H3;1H.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione;hydrochloride has a molecular weight of 359.90 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 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-azaspiro[5.5]undecane-8,10-dione;hydrochloride is sourced from PubChem (CID 139415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).