2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione

C21H22N2O2 — CID 10404657

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-4,7-10H,5-6,11-15H2
InChIKeyLUPMVYRKJBZCCI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione (PubChem CID 10404657) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione
PubChem CID10404657
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-4,7-10H,5-6,11-15H2
InChIKeyLUPMVYRKJBZCCI-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione with MolForge

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Related Compounds

N-Methylphthalimide
CID 11074
Diftalone
CID 30717
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CID 56840728
Itareparib
CID 73774960
N,N,N',N'-Tetraethylphthalamide
CID 66526
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione (CID 10404657) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione?
The InChIKey is LUPMVYRKJBZCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-4,7-10H,5-6,11-15H2.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione has a molecular weight of 334.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 10404657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).