2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H24N2O3 — CID 3139690

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O3/c23-18(21-11-9-14-5-1-2-6-15(14)13-21)10-12-22-19(24)16-7-3-4-8-17(16)20(22)25/h1-2,5-6,16-17H,3-4,7-13H2
InChIKeyPHRYUNWBZXHQHH-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.14
Rot. Bonds3

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3139690) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3139690
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O3/c23-18(21-11-9-14-5-1-2-6-15(14)13-21)10-12-22-19(24)16-7-3-4-8-17(16)20(22)25/h1-2,5-6,16-17H,3-4,7-13H2
InChIKeyPHRYUNWBZXHQHH-UHFFFAOYSA-N
XLogP2.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(2,3-dihydro-1H-isoindol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione
CID 23646032
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 572777
2-[2-(1-Piperidinyl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 651476
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
2-(2-(4-Benzylpiperazin-1-yl)ethyl)isoindoline-1,3-dione
CID 2823237
2-(2-(4-Phenyl-5,6-dihydropyridin-1(2H)-yl)ethyl)isoindoline-1,3-dione
CID 8554729
2-(2-(1-Benzylpiperidin-4-yl)ethyl)isoindolin-1-one
CID 9974154
2-[4-(3,4-Dihydro-1H-isoquinolin-2-yl)-butyl]-isoindole-1,3-dione
CID 10404657
2-[4-[Benzyl(methyl)amino]butyl]isoindole-1,3-dione
CID 14985618
2-(4-(4-Benzylpiperazin-1-yl)butyl)isoindoline-1,3-dione
CID 18790313
N-[3-(4-benzyl-1-piperazinyl)propyl]phthalimide
CID 19068116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3139690) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PHRYUNWBZXHQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-18(21-11-9-14-5-1-2-6-15(14)13-21)10-12-22-19(24)16-7-3-4-8-17(16)20(22)25/h1-2,5-6,16-17H,3-4,7-13H2.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).