3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H24N4O3 — CID 167722792

IUPAC3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ccc2c(c1)CN(Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)CC2
InChIInChI=1S/C23H24N4O3/c24-17-5-4-14-8-9-26(12-16(14)10-17)11-15-2-1-3-18-19(15)13-27(23(18)30)20-6-7-21(28)25-22(20)29/h1-5,10,20H,6-9,11-13,24H2,(H,25,28,29)
InChIKeyVOJPTIIBYFGEHO-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.59
Rot. Bonds3

About 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722792) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722792
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ccc2c(c1)CN(Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)CC2
InChIInChI=1S/C23H24N4O3/c24-17-5-4-14-8-9-26(12-16(14)10-17)11-15-2-1-3-18-19(15)13-27(23(18)30)20-6-7-21(28)25-22(20)29/h1-5,10,20H,6-9,11-13,24H2,(H,25,28,29)
InChIKeyVOJPTIIBYFGEHO-UHFFFAOYSA-N
XLogP1.59
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728282
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
3-[7-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[3-(1-aminoethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740245
3-[3-oxo-7-[[4-(2,2,2-trifluoroethylamino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718444
3-[7-[(9-amino-6-azaspiro[3.5]nonan-6-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728772

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722792) is 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ccc2c(c1)CN(Cc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)CC2.
What is the InChIKey of 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VOJPTIIBYFGEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-17-5-4-14-8-9-26(12-16(14)10-17)11-15-2-1-3-18-19(15)13-27(23(18)30)20-6-7-21(28)25-22(20)29/h1-5,10,20H,6-9,11-13,24H2,(H,25,28,29).
What are the key properties of 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).