methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate

C22H23ClN2O3 — CID 170787480

IUPACmethyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC3(C2)CN(C(=O)Cc2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C22H23ClN2O3/c1-28-21(27)18-6-2-17(3-7-18)11-24-12-22(13-24)14-25(15-22)20(26)10-16-4-8-19(23)9-5-16/h2-9H,10-15H2,1H3
InChIKeyYZTMCIDBAWHYSX-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate

methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate (PubChem CID 170787480) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
PubChem CID170787480
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Namemethyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC3(C2)CN(C(=O)Cc2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C22H23ClN2O3/c1-28-21(27)18-6-2-17(3-7-18)11-24-12-22(13-24)14-25(15-22)20(26)10-16-4-8-19(23)9-5-16/h2-9H,10-15H2,1H3
InChIKeyYZTMCIDBAWHYSX-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate with MolForge

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Related Compounds

2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318
2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658
2-(4-chlorophenyl)-1-[7-[(4-hydroxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97473020
methyl 1'-[2-(4-chlorophenyl)acetyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
CID 163399263
2-(4-chlorophenyl)-1-[2-[(4-phenylphenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 97472463
2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97392995
2-(4-chlorophenyl)-1-[2-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 97392762
2-(4-chlorophenyl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408659
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-[6-[(2-chlorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(4-fluorophenyl)ethanone
CID 170787411
2-(4-chlorophenyl)-1-[2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 97408641
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate (CID 170787480) is methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate is COC(=O)c1ccc(CN2CC3(C2)CN(C(=O)Cc2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate?
The InChIKey is YZTMCIDBAWHYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-28-21(27)18-6-2-17(3-7-18)11-24-12-22(13-24)14-25(15-22)20(26)10-16-4-8-19(23)9-5-16/h2-9H,10-15H2,1H3.
What are the key properties of methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate?
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate has a molecular weight of 398.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate is sourced from PubChem (CID 170787480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).