4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C18H23ClN2O3 — CID 167248086

IUPAC4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESO=C1NC(O)CCC1N1Cc2c(CCCCCCl)cccc2C1=O
InChIInChI=1S/C18H23ClN2O3/c19-10-3-1-2-5-12-6-4-7-13-14(12)11-21(18(13)24)15-8-9-16(22)20-17(15)23/h4,6-7,15-16,22H,1-3,5,8-11H2,(H,20,23)
InChIKeySTZMBBOZDPLFKZ-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.19
Rot. Bonds6

About 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167248086) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID167248086
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESO=C1NC(O)CCC1N1Cc2c(CCCCCCl)cccc2C1=O
InChIInChI=1S/C18H23ClN2O3/c19-10-3-1-2-5-12-6-4-7-13-14(12)11-21(18(13)24)15-8-9-16(22)20-17(15)23/h4,6-7,15-16,22H,1-3,5,8-11H2,(H,20,23)
InChIKeySTZMBBOZDPLFKZ-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid
CID 167171859
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
3-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788872
3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788826
4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170120490

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167248086) is 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one is O=C1NC(O)CCC1N1Cc2c(CCCCCCl)cccc2C1=O.
What is the InChIKey of 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is STZMBBOZDPLFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-10-3-1-2-5-12-6-4-7-13-14(12)11-21(18(13)24)15-8-9-16(22)20-17(15)23/h4,6-7,15-16,22H,1-3,5,8-11H2,(H,20,23).
What are the key properties of 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 350.85 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167248086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).