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

C22H30N4O4 — CID 167739730

IUPAC3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)N[C@@H](CCCNCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CO1
InChIInChI=1S/C22H30N4O4/c1-22(2)25-16(13-30-22)4-3-9-23-11-14-5-6-17-15(10-14)12-26(21(17)29)18-7-8-19(27)24-20(18)28/h5-6,10,16,18,23,25H,3-4,7-9,11-13H2,1-2H3,(H,24,27,28)/t16-,18?/m0/s1
InChIKeyNIIZZGCIHABEDD-ATNAJCNCSA-N
MW414.51 g/mol
LogP1.04
Rot. Bonds7

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

3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739730) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739730
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)N[C@@H](CCCNCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CO1
InChIInChI=1S/C22H30N4O4/c1-22(2)25-16(13-30-22)4-3-9-23-11-14-5-6-17-15(10-14)12-26(21(17)29)18-7-8-19(27)24-20(18)28/h5-6,10,16,18,23,25H,3-4,7-9,11-13H2,1-2H3,(H,24,27,28)/t16-,18?/m0/s1
InChIKeyNIIZZGCIHABEDD-ATNAJCNCSA-N
XLogP1.04
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.04
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'}

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Related Compounds

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
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727412
3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718095
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[6-[[[2-methyl-3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716765
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741718
3-[6-[(morpholin-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741976
4-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736280

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)N[C@@H](CCCNCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CO1.
What is the InChIKey of 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NIIZZGCIHABEDD-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2)25-16(13-30-22)4-3-9-23-11-14-5-6-17-15(10-14)12-26(21(17)29)18-7-8-19(27)24-20(18)28/h5-6,10,16,18,23,25H,3-4,7-9,11-13H2,1-2H3,(H,24,27,28)/t16-,18?/m0/s1.
What are the key properties of 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 414.51 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).