3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H32N4O3 — CID 167727960

IUPAC3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CCCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1CCCN
InChIInChI=1S/C23H32N4O3/c1-15-5-4-12-26(18(15)8-3-11-24)13-16-6-2-7-17-14-27(23(30)21(16)17)19-9-10-20(28)25-22(19)29/h2,6-7,15,18-19H,3-5,8-14,24H2,1H3,(H,25,28,29)
InChIKeyBILIJDJEDKLAMV-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.79
Rot. Bonds6

About 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727960) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727960
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CCCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1CCCN
InChIInChI=1S/C23H32N4O3/c1-15-5-4-12-26(18(15)8-3-11-24)13-16-6-2-7-17-14-27(23(30)21(16)17)19-9-10-20(28)25-22(19)29/h2,6-7,15,18-19H,3-5,8-14,24H2,1H3,(H,25,28,29)
InChIKeyBILIJDJEDKLAMV-UHFFFAOYSA-N
XLogP1.79
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724102
3-[4-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730427
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
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-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724297
3-[3-oxo-4-[[(2R)-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740351
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-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727960) is 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CCCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C1CCCN.
What is the InChIKey of 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BILIJDJEDKLAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-5-4-12-26(18(15)8-3-11-24)13-16-6-2-7-17-14-27(23(30)21(16)17)19-9-10-20(28)25-22(19)29/h2,6-7,15,18-19H,3-5,8-14,24H2,1H3,(H,25,28,29).
What are the key properties of 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.53 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-aminopropyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).