methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate

C22H28ClN3O4 — CID 42962249

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-30-20(28)19(16-4-6-17(23)7-5-16)25-12-10-24(11-13-25)15-26-18(27)14-22(21(26)29)8-2-3-9-22/h4-7,19H,2-3,8-15H2,1H3
InChIKeyYNJXOKHKAQNYLK-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate (PubChem CID 42962249) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate
PubChem CID42962249
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-30-20(28)19(16-4-6-17(23)7-5-16)25-12-10-24(11-13-25)15-26-18(27)14-22(21(26)29)8-2-3-9-22/h4-7,19H,2-3,8-15H2,1H3
InChIKeyYNJXOKHKAQNYLK-UHFFFAOYSA-N
XLogP2.45
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate 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 methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate (CID 42962249) is methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate?
The InChIKey is YNJXOKHKAQNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-30-20(28)19(16-4-6-17(23)7-5-16)25-12-10-24(11-13-25)15-26-18(27)14-22(21(26)29)8-2-3-9-22/h4-7,19H,2-3,8-15H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate has a molecular weight of 433.94 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 42962249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).