7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione

C23H18ClN3O5 — CID 147745475

IUPAC7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1CCC(N2Cc3cc(CN4C(=O)Cc5ccc(Cl)cc5C4=O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18ClN3O5/c24-15-3-2-13-8-20(29)27(23(32)17(13)9-15)10-12-1-4-16-14(7-12)11-26(22(16)31)18-5-6-19(28)25-21(18)30/h1-4,7,9,18H,5-6,8,10-11H2,(H,25,28,30)
InChIKeyHBELBDKHVOBIJB-UHFFFAOYSA-N
MW451.87 g/mol
LogP1.83
Rot. Bonds3

About 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione

7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 147745475) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID147745475
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1CCC(N2Cc3cc(CN4C(=O)Cc5ccc(Cl)cc5C4=O)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18ClN3O5/c24-15-3-2-13-8-20(29)27(23(32)17(13)9-15)10-12-1-4-16-14(7-12)11-26(22(16)31)18-5-6-19(28)25-21(18)30/h1-4,7,9,18H,5-6,8,10-11H2,(H,25,28,30)
InChIKeyHBELBDKHVOBIJB-UHFFFAOYSA-N
XLogP1.83
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 59443305
2,5-dichloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzenesulfonamide
CID 167773219
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[(4-azaspiro[2.5]octan-8-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736909
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione (CID 147745475) is 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione is O=C1CCC(N2Cc3cc(CN4C(=O)Cc5ccc(Cl)cc5C4=O)ccc3C2=O)C(=O)N1.
What is the InChIKey of 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is HBELBDKHVOBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c24-15-3-2-13-8-20(29)27(23(32)17(13)9-15)10-12-1-4-16-14(7-12)11-26(22(16)31)18-5-6-19(28)25-21(18)30/h1-4,7,9,18H,5-6,8,10-11H2,(H,25,28,30).
What are the key properties of 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione?
7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 451.87 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 147745475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).