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

C24H32N2O5 — CID 24550551

IUPAC2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2
InChIInChI=1S/C24H32N2O5/c1-3-30-20-13-16-9-11-25(15-17(16)14-21(20)31-4-2)22(27)10-12-26-23(28)18-7-5-6-8-19(18)24(26)29/h13-14,18-19H,3-12,15H2,1-2H3
InChIKeyWDJPCJXDRXLYTN-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.93
Rot. Bonds7

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

2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 24550551) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID24550551
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2
InChIInChI=1S/C24H32N2O5/c1-3-30-20-13-16-9-11-25(15-17(16)14-21(20)31-4-2)22(27)10-12-26-23(28)18-7-5-6-8-19(18)24(26)29/h13-14,18-19H,3-12,15H2,1-2H3
InChIKeyWDJPCJXDRXLYTN-UHFFFAOYSA-N
XLogP2.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(6,7-diethoxy-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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Related Compounds

4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-1-one
CID 18274433
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
CID 75460865
3-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31116302
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one
CID 18229092
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
(3aR,7aR)-2-[3-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124804953
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113116381

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7-diethoxy-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-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 24550551) is 2-[3-(6,7-diethoxy-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-(6,7-diethoxy-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-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCOc1cc2c(cc1OCC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2.
What is the InChIKey of 2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WDJPCJXDRXLYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-3-30-20-13-16-9-11-25(15-17(16)14-21(20)31-4-2)22(27)10-12-26-23(28)18-7-5-6-8-19(18)24(26)29/h13-14,18-19H,3-12,15H2,1-2H3.
What are the key properties of 2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 24550551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).