2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione

C26H23N3O6 — CID 43001031

IUPAC2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(CN1C(=O)c3cccc([N+](=O)[O-])c3C1=O)CC2
InChIInChI=1S/C26H23N3O6/c1-34-21-13-17-11-12-27(24(16-7-4-3-5-8-16)19(17)14-22(21)35-2)15-28-25(30)18-9-6-10-20(29(32)33)23(18)26(28)31/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyWYTQFNADQHWVJA-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.81
Rot. Bonds6

About 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione

2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione (PubChem CID 43001031) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione
PubChem CID43001031
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(CN1C(=O)c3cccc([N+](=O)[O-])c3C1=O)CC2
InChIInChI=1S/C26H23N3O6/c1-34-21-13-17-11-12-27(24(16-7-4-3-5-8-16)19(17)14-22(21)35-2)15-28-25(30)18-9-6-10-20(29(32)33)23(18)26(28)31/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyWYTQFNADQHWVJA-UHFFFAOYSA-N
XLogP3.81
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-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

(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
3-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17474158
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
(5R)-3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 25478161
6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 55409734
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 11428474
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione (CID 43001031) is 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione is COc1cc2c(cc1OC)C(c1ccccc1)N(CN1C(=O)c3cccc([N+](=O)[O-])c3C1=O)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is WYTQFNADQHWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-34-21-13-17-11-12-27(24(16-7-4-3-5-8-16)19(17)14-22(21)35-2)15-28-25(30)18-9-6-10-20(29(32)33)23(18)26(28)31/h3-10,13-14,24H,11-12,15H2,1-2H3.
What are the key properties of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione?
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 473.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 43001031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).