methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate

C26H28N2O5 — CID 108754878

IUPACmethyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N3CCCC(C(=O)OC)C3)cc2C1=O
InChIInChI=1S/C26H28N2O5/c1-4-16-8-6-9-17(5-2)22(16)28-24(30)20-12-11-18(14-21(20)25(28)31)23(29)27-13-7-10-19(15-27)26(32)33-3/h6,8-9,11-12,14,19H,4-5,7,10,13,15H2,1-3H3
InChIKeyQFQSZVCYSLECOI-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.64
Rot. Bonds5

About methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate

methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 108754878) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate
PubChem CID108754878
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N3CCCC(C(=O)OC)C3)cc2C1=O
InChIInChI=1S/C26H28N2O5/c1-4-16-8-6-9-17(5-2)22(16)28-24(30)20-12-11-18(14-21(20)25(28)31)23(29)27-13-7-10-19(15-27)26(32)33-3/h6,8-9,11-12,14,19H,4-5,7,10,13,15H2,1-3H3
InChIKeyQFQSZVCYSLECOI-UHFFFAOYSA-N
XLogP3.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
CID 108754862
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
methyl 1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919176

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate (CID 108754878) is methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate is CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N3CCCC(C(=O)OC)C3)cc2C1=O.
What is the InChIKey of methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is QFQSZVCYSLECOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-4-16-8-6-9-17(5-2)22(16)28-24(30)20-12-11-18(14-21(20)25(28)31)23(29)27-13-7-10-19(15-27)26(32)33-3/h6,8-9,11-12,14,19H,4-5,7,10,13,15H2,1-3H3.
What are the key properties of methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate?
methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 108754878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).