2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

C23H23IN2O3 — CID 118310020

IUPAC2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(I)c(C(=O)N2CCCC(C)C2CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H23IN2O3/c1-14-9-10-19(24)18(12-14)23(29)25-11-5-6-15(2)20(25)13-26-21(27)16-7-3-4-8-17(16)22(26)28/h3-4,7-10,12,15,20H,5-6,11,13H2,1-2H3
InChIKeyNVGWDLWUPWUFOI-UHFFFAOYSA-N
MW502.35 g/mol
LogP4.14
Rot. Bonds3

About 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118310020) has the molecular formula C23H23IN2O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118310020
Molecular FormulaC23H23IN2O3
Molecular Weight502.35 g/mol
Exact Mass502.08
IUPAC Name2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(I)c(C(=O)N2CCCC(C)C2CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H23IN2O3/c1-14-9-10-19(24)18(12-14)23(29)25-11-5-6-15(2)20(25)13-26-21(27)16-7-3-4-8-17(16)22(26)28/h3-4,7-10,12,15,20H,5-6,11,13H2,1-2H3
InChIKeyNVGWDLWUPWUFOI-UHFFFAOYSA-N
XLogP4.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309943
2-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 129025703
[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
CID 119467434
[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(6-methyl-2-pyridinyl)phenyl]methanone
CID 129026189
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462245
2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
CID 64911474
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 102783538
5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (CID 118310020) is 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is Cc1ccc(I)c(C(=O)N2CCCC(C)C2CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is NVGWDLWUPWUFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O3/c1-14-9-10-19(24)18(12-14)23(29)25-11-5-6-15(2)20(25)13-26-21(27)16-7-3-4-8-17(16)22(26)28/h3-4,7-10,12,15,20H,5-6,11,13H2,1-2H3.
What are the key properties of 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 502.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118310020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).