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

C24H26N4O3 — CID 167740062

IUPAC3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CCc2ccccc2N(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C24H26N4O3/c25-18-7-6-16-3-1-2-4-20(16)27(14-18)12-15-5-8-19-17(11-15)13-28(24(19)31)21-9-10-22(29)26-23(21)30/h1-5,8,11,18,21H,6-7,9-10,12-14,25H2,(H,26,29,30)
InChIKeyFDJBIJQIRFJJEG-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.73
Rot. Bonds3

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

3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740062) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740062
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CCc2ccccc2N(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C24H26N4O3/c25-18-7-6-16-3-1-2-4-20(16)27(14-18)12-15-5-8-19-17(11-15)13-28(24(19)31)21-9-10-22(29)26-23(21)30/h1-5,8,11,18,21H,6-7,9-10,12-14,25H2,(H,26,29,30)
InChIKeyFDJBIJQIRFJJEG-UHFFFAOYSA-N
XLogP1.73
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.73
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-[6-[(4-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732794
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
3-[6-[[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726415
3-[6-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727399
3-[6-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715037
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[6-[(2,2-dimethyl-3,4-dihydroquinoxalin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732168

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740062) is 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CCc2ccccc2N(Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FDJBIJQIRFJJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-18-7-6-16-3-1-2-4-20(16)27(14-18)12-15-5-8-19-17(11-15)13-28(24(19)31)21-9-10-22(29)26-23(21)30/h1-5,8,11,18,21H,6-7,9-10,12-14,25H2,(H,26,29,30).
What are the key properties of 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).