3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H32N4O3 — CID 167734560

IUPAC3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC(c1ccccc1)C1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C27H32N4O3/c28-15-23(19-4-2-1-3-5-19)20-10-12-30(13-11-20)16-18-6-7-21-17-31(27(34)22(21)14-18)24-8-9-25(32)29-26(24)33/h1-7,14,20,23-24H,8-13,15-17,28H2,(H,29,32,33)
InChIKeyVDQOCGSIRPNLSL-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.40
Rot. Bonds6

About 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734560) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734560
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC(c1ccccc1)C1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C27H32N4O3/c28-15-23(19-4-2-1-3-5-19)20-10-12-30(13-11-20)16-18-6-7-21-17-31(27(34)22(21)14-18)24-8-9-25(32)29-26(24)33/h1-7,14,20,23-24H,8-13,15-17,28H2,(H,29,32,33)
InChIKeyVDQOCGSIRPNLSL-UHFFFAOYSA-N
XLogP2.40
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.40
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-[5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732277
3-[5-[[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737382
3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730458
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[4-(3-aminooxetan-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731304
phenyl N-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]piperidin-4-yl]carbamate
CID 167733899
3-[5-[[4-(3-amino-3-methylbutyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714658
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171
3-[5-[[(2S,3S)-3-amino-2-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735833
3-[5-[[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722682

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734560) is 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC(c1ccccc1)C1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VDQOCGSIRPNLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c28-15-23(19-4-2-1-3-5-19)20-10-12-30(13-11-20)16-18-6-7-21-17-31(27(34)22(21)14-18)24-8-9-25(32)29-26(24)33/h1-7,14,20,23-24H,8-13,15-17,28H2,(H,29,32,33).
What are the key properties of 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 460.58 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2-amino-1-phenylethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).