3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O4 — CID 167728549

IUPAC3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1COC[C@H]1C(NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1
InChIInChI=1S/C25H28N4O4/c26-19-14-33-13-18(19)23(15-5-2-1-3-6-15)27-11-16-7-4-8-17-12-29(25(32)22(16)17)20-9-10-21(30)28-24(20)31/h1-8,18-20,23,27H,9-14,26H2,(H,28,30,31)/t18-,19-,20?,23?/m1/s1
InChIKeyLLQBLKPHNFIOSX-SSPASSIJSA-N
MW448.52 g/mol
LogP1.25
Rot. Bonds6

About 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167728549) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167728549
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1COC[C@H]1C(NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1
InChIInChI=1S/C25H28N4O4/c26-19-14-33-13-18(19)23(15-5-2-1-3-6-15)27-11-16-7-4-8-17-12-29(25(32)22(16)17)20-9-10-21(30)28-24(20)31/h1-8,18-20,23,27H,9-14,26H2,(H,28,30,31)/t18-,19-,20?,23?/m1/s1
InChIKeyLLQBLKPHNFIOSX-SSPASSIJSA-N
XLogP1.25
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735021
3-[4-[[[(3R,4R)-4-aminooxan-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724798
3-[4-[[(3-aminocyclopentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739245
3-[4-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714584
3-[4-[[[(1S,2R)-2-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715603
3-[4-[[(3-aminooxolan-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733746
3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728509
3-[4-[[[(2R)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721688
3-[4-[[(3-amino-2,2-dimethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735757
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
tert-butyl N-[(1S)-2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]methylamino]-2-oxo-1-phenylethyl]carbamate
CID 170177170

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167728549) is 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1COC[C@H]1C(NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1.
What is the InChIKey of 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LLQBLKPHNFIOSX-SSPASSIJSA-N. The full InChI is InChI=1S/C25H28N4O4/c26-19-14-33-13-18(19)23(15-5-2-1-3-6-15)27-11-16-7-4-8-17-12-29(25(32)22(16)17)20-9-10-21(30)28-24(20)31/h1-8,18-20,23,27H,9-14,26H2,(H,28,30,31)/t18-,19-,20?,23?/m1/s1.
What are the key properties of 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 448.52 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[[(3R,4S)-4-aminooxolan-3-yl]-phenylmethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167728549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).