1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid

C22H26N2O5 — CID 122119284

IUPAC1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)C1
InChIInChI=1S/C22H26N2O5/c1-13-9-15(22(28)29)12-23(11-13)19(25)14-7-8-17-18(10-14)21(27)24(20(17)26)16-5-3-2-4-6-16/h7-8,10,13,15-16H,2-6,9,11-12H2,1H3,(H,28,29)
InChIKeyNSYRGJWHDZFEHI-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.80
Rot. Bonds3

About 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119284) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119284
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)C1
InChIInChI=1S/C22H26N2O5/c1-13-9-15(22(28)29)12-23(11-13)19(25)14-7-8-17-18(10-14)21(27)24(20(17)26)16-5-3-2-4-6-16/h7-8,10,13,15-16H,2-6,9,11-12H2,1H3,(H,28,29)
InChIKeyNSYRGJWHDZFEHI-UHFFFAOYSA-N
XLogP2.80
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568370
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
5-[4-(3-chloropropanoyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568363
2-cyclohexyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108765051
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-N-pentylpiperidine-4-carboxamide
CID 55819361
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119631915
1-(1,3-dihydro-2-benzofuran-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118428
2-cyclohexyl-5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 56579447

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122119284) is 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)C1.
What is the InChIKey of 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NSYRGJWHDZFEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-9-15(22(28)29)12-23(11-13)19(25)14-7-8-17-18(10-14)21(27)24(20(17)26)16-5-3-2-4-6-16/h7-8,10,13,15-16H,2-6,9,11-12H2,1H3,(H,28,29).
What are the key properties of 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).