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

C25H28N4O3 — CID 167718095

IUPAC3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCCC4Cc5ccccc5CN4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O3/c30-23-8-7-22(24(31)28-23)29-15-19-11-16(5-6-21(19)25(29)32)13-26-10-9-20-12-17-3-1-2-4-18(17)14-27-20/h1-6,11,20,22,26-27H,7-10,12-15H2,(H,28,30,31)
InChIKeyZCNRFMLPFOHFSY-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.64
Rot. Bonds6

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

3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718095) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718095
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCCC4Cc5ccccc5CN4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O3/c30-23-8-7-22(24(31)28-23)29-15-19-11-16(5-6-21(19)25(29)32)13-26-10-9-20-12-17-3-1-2-4-18(17)14-27-20/h1-6,11,20,22,26-27H,7-10,12-15H2,(H,28,30,31)
InChIKeyZCNRFMLPFOHFSY-UHFFFAOYSA-N
XLogP1.64
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione
CID 167742391
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-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
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
3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719849
3-[6-[(morpholin-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741976
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[6-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733639

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718095) is 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCCC4Cc5ccccc5CN4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZCNRFMLPFOHFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-23-8-7-22(24(31)28-23)29-15-19-11-16(5-6-21(19)25(29)32)13-26-10-9-20-12-17-3-1-2-4-18(17)14-27-20/h1-6,11,20,22,26-27H,7-10,12-15H2,(H,28,30,31).
What are the key properties of 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.52 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).