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

C21H28N4O4 — CID 167724297

IUPAC3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCO[C@@H]1CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)[C@H](CN)C1
InChIInChI=1S/C21H28N4O4/c1-29-16-7-8-24(15(9-16)10-22)11-13-3-2-4-14-12-25(21(28)19(13)14)17-5-6-18(26)23-20(17)27/h2-4,15-17H,5-12,22H2,1H3,(H,23,26,27)/t15-,16+,17?/m0/s1
InChIKeyKAZQXEKHBICHDH-RTKIROINSA-N
MW400.48 g/mol
LogP0.39
Rot. Bonds5

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

3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724297) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724297
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCO[C@@H]1CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)[C@H](CN)C1
InChIInChI=1S/C21H28N4O4/c1-29-16-7-8-24(15(9-16)10-22)11-13-3-2-4-14-12-25(21(28)19(13)14)17-5-6-18(26)23-20(17)27/h2-4,15-17H,5-12,22H2,1H3,(H,23,26,27)/t15-,16+,17?/m0/s1
InChIKeyKAZQXEKHBICHDH-RTKIROINSA-N
XLogP0.39
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.39
H-Bond Donors ≤ 52
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-(aminomethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727976
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722536
3-[4-[[5-(aminomethyl)-2,2-dimethylmorpholin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731224
3-[4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725679
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754
3-[4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718416
3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727960
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[4-[[1-(aminomethyl)-2-azabicyclo[3.2.0]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725502
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733317

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724297) is 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CO[C@@H]1CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)[C@H](CN)C1.
What is the InChIKey of 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KAZQXEKHBICHDH-RTKIROINSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-29-16-7-8-24(15(9-16)10-22)11-13-3-2-4-14-12-25(21(28)19(13)14)17-5-6-18(26)23-20(17)27/h2-4,15-17H,5-12,22H2,1H3,(H,23,26,27)/t15-,16+,17?/m0/s1.
What are the key properties of 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).