(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H23N3O3 — CID 140817361

IUPAC(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@]1(N2Cc3c(NCc4ccc(C)c(C)c4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C22H23N3O3/c1-13-6-7-15(10-14(13)2)11-23-18-5-3-4-16-17(18)12-25(22(16)28)19-8-9-20(26)24-21(19)27/h3-7,10,19,23H,8-9,11-12H2,1-2H3,(H,24,26,27)/t19-/m0/s1/i19D
InChIKeyBWQGPIFIZFBUNA-MDGSFACESA-N
MW378.45 g/mol
LogP2.68
Rot. Bonds4

About (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817361) has the molecular formula C22H23N3O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140817361
Molecular FormulaC22H23N3O3
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@]1(N2Cc3c(NCc4ccc(C)c(C)c4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C22H23N3O3/c1-13-6-7-15(10-14(13)2)11-23-18-5-3-4-16-17(18)12-25(22(16)28)19-8-9-20(26)24-21(19)27/h3-7,10,19,23H,8-9,11-12H2,1-2H3,(H,24,26,27)/t19-/m0/s1/i19D
InChIKeyBWQGPIFIZFBUNA-MDGSFACESA-N
XLogP2.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817766
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140818026
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
3-deuterio-3-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817870
3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide
CID 140817445
(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314503
(3R)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817786
(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817979
(3R)-3-deuterio-3-[3-oxo-7-[[2,3,5-trideuterio-6-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153447353
(3R)-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915059

Frequently Asked Questions

What is the IUPAC name of (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817361) is (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H][C@]1(N2Cc3c(NCc4ccc(C)c(C)c4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BWQGPIFIZFBUNA-MDGSFACESA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-6-7-15(10-14(13)2)11-23-18-5-3-4-16-17(18)12-25(22(16)28)19-8-9-20(26)24-21(19)27/h3-7,10,19,23H,8-9,11-12H2,1-2H3,(H,24,26,27)/t19-/m0/s1/i19D.
What are the key properties of (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 378.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).