2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

C22H20ClIN2O3 — CID 118309943

IUPAC2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCC1CCCN(C(=O)c2cc(Cl)ccc2I)C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20ClIN2O3/c1-13-5-4-10-25(22(29)17-11-14(23)8-9-18(17)24)19(13)12-26-20(27)15-6-2-3-7-16(15)21(26)28/h2-3,6-9,11,13,19H,4-5,10,12H2,1H3
InChIKeyRSOZEURMOJGXSQ-UHFFFAOYSA-N
MW522.77 g/mol
LogP4.48
Rot. Bonds3

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

2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118309943) has the molecular formula C22H20ClIN2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118309943
Molecular FormulaC22H20ClIN2O3
Molecular Weight522.77 g/mol
Exact Mass522.02
IUPAC Name2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCC1CCCN(C(=O)c2cc(Cl)ccc2I)C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20ClIN2O3/c1-13-5-4-10-25(22(29)17-11-14(23)8-9-18(17)24)19(13)12-26-20(27)15-6-2-3-7-16(15)21(26)28/h2-3,6-9,11,13,19H,4-5,10,12H2,1H3
InChIKeyRSOZEURMOJGXSQ-UHFFFAOYSA-N
XLogP4.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.77
LogP ≤ 54.48
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-(2-iodo-5-methylbenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 118310020
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
1-(5-chloro-2-iodobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 113231971
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-amino-5-chlorophenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62123342
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone
CID 124603271
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride
CID 119592350
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 95357640
(5-chloro-2-iodophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677669

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (CID 118309943) is 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is CC1CCCN(C(=O)c2cc(Cl)ccc2I)C1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is RSOZEURMOJGXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClIN2O3/c1-13-5-4-10-25(22(29)17-11-14(23)8-9-18(17)24)19(13)12-26-20(27)15-6-2-3-7-16(15)21(26)28/h2-3,6-9,11,13,19H,4-5,10,12H2,1H3.
What are the key properties of 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 522.77 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-iodobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118309943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).