3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167716281

IUPAC3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)N[C@H](CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CO1
InChIInChI=1S/C21H28N4O4/c1-21(2)24-15(12-29-21)7-8-22-10-13-3-4-14-11-25(20(28)16(14)9-13)17-5-6-18(26)23-19(17)27/h3-4,9,15,17,22,24H,5-8,10-12H2,1-2H3,(H,23,26,27)/t15-,17?/m1/s1
InChIKeyKCFVKYIRSWZNIO-LDCVWXEPSA-N
MW400.48 g/mol
LogP0.65
Rot. Bonds6

About 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716281) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716281
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)N[C@H](CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CO1
InChIInChI=1S/C21H28N4O4/c1-21(2)24-15(12-29-21)7-8-22-10-13-3-4-14-11-25(20(28)16(14)9-13)17-5-6-18(26)23-19(17)27/h3-4,9,15,17,22,24H,5-8,10-12H2,1-2H3,(H,23,26,27)/t15-,17?/m1/s1
InChIKeyKCFVKYIRSWZNIO-LDCVWXEPSA-N
XLogP0.65
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739730
3-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731481
3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715256
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731680
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[3-(aminomethyl)but-3-enylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729891
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[5-[(3-morpholin-2-ylpropylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737398
3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733572
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716281) is 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)N[C@H](CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CO1.
What is the InChIKey of 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KCFVKYIRSWZNIO-LDCVWXEPSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2)24-15(12-29-21)7-8-22-10-13-3-4-14-11-25(20(28)16(14)9-13)17-5-6-18(26)23-19(17)27/h3-4,9,15,17,22,24H,5-8,10-12H2,1-2H3,(H,23,26,27)/t15-,17?/m1/s1.
What are the key properties of 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).