3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione

C18H22ClN3O3 — CID 130441941

IUPAC3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
SMILESCCCCCN1C(=O)CCC(N2Cc3c(NCl)cccc3C2=O)C1=O
InChIInChI=1S/C18H22ClN3O3/c1-2-3-4-10-21-16(23)9-8-15(18(21)25)22-11-13-12(17(22)24)6-5-7-14(13)20-19/h5-7,15,20H,2-4,8-11H2,1H3
InChIKeyRUNJWZCVJIFXAI-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.92
Rot. Bonds6

About 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione

3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione (PubChem CID 130441941) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
PubChem CID130441941
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
SMILESCCCCCN1C(=O)CCC(N2Cc3c(NCl)cccc3C2=O)C1=O
InChIInChI=1S/C18H22ClN3O3/c1-2-3-4-10-21-16(23)9-8-15(18(21)25)22-11-13-12(17(22)24)6-5-7-14(13)20-19/h5-7,15,20H,2-4,8-11H2,1H3
InChIKeyRUNJWZCVJIFXAI-UHFFFAOYSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
CID 130441995
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
CID 169257394
3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 130441968
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883
N-[2-(1-methyl-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162094806
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
CID 123173778
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide
CID 73293447

Frequently Asked Questions

What is the IUPAC name of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione?
The IUPAC name of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione (CID 130441941) is 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione.
What is the SMILES notation for 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione?
The canonical SMILES for 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione is CCCCCN1C(=O)CCC(N2Cc3c(NCl)cccc3C2=O)C1=O.
What is the InChIKey of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione?
The InChIKey is RUNJWZCVJIFXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-2-3-4-10-21-16(23)9-8-15(18(21)25)22-11-13-12(17(22)24)6-5-7-14(13)20-19/h5-7,15,20H,2-4,8-11H2,1H3.
What are the key properties of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione?
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione has a molecular weight of 363.85 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione is sourced from PubChem (CID 130441941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).