[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate

C22H32N2O3 — CID 175112914

IUPAC[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1NCC12CN(C(=O)c1cccc(C)c1C)C2
InChIInChI=1S/C22H32N2O3/c1-5-6-7-9-16(3)20(26)27-21-22(12-23-21)13-24(14-22)19(25)18-11-8-10-15(2)17(18)4/h8,10-11,16,21,23H,5-7,9,12-14H2,1-4H3
InChIKeyYDRCMZCTOYYTQL-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.43
Rot. Bonds7

About [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate

[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate (PubChem CID 175112914) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
PubChem CID175112914
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)OC1NCC12CN(C(=O)c1cccc(C)c1C)C2
InChIInChI=1S/C22H32N2O3/c1-5-6-7-9-16(3)20(26)27-21-22(12-23-21)13-24(14-22)19(25)18-11-8-10-15(2)17(18)4/h8,10-11,16,21,23H,5-7,9,12-14H2,1-4H3
InChIKeyYDRCMZCTOYYTQL-UHFFFAOYSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(3-fluoro-2-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
CID 175105214
methyl 6-methyl-5-[7-(2-methylheptanoyloxy)-2,6-diazaspiro[3.3]heptan-2-yl]pyridine-2-carboxylate
CID 175516789
[6-(hydroxymethyl)-2-azaspiro[3.3]heptan-3-yl] 2-methylheptanoate
CID 175070506
[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 67629599
[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate
CID 175175099
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
CID 157251486
2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
CID 140794888
N-[[1-(2,3-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-2-(2-methoxyethoxy)propanamide
CID 138048713
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132317

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
The IUPAC name of [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate (CID 175112914) is [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate.
What is the SMILES notation for [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
The canonical SMILES for [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate is CCCCCC(C)C(=O)OC1NCC12CN(C(=O)c1cccc(C)c1C)C2.
What is the InChIKey of [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
The InChIKey is YDRCMZCTOYYTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-6-7-9-16(3)20(26)27-21-22(12-23-21)13-24(14-22)19(25)18-11-8-10-15(2)17(18)4/h8,10-11,16,21,23H,5-7,9,12-14H2,1-4H3.
What are the key properties of [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate?
[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate has a molecular weight of 372.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate is sourced from PubChem (CID 175112914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).