1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

C25H24N2O6 — CID 1043024

IUPAC1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C25H24N2O6/c1-31-22-14-17-11-12-26(24(28)16-33-20-9-4-3-5-10-20)25(21(17)15-23(22)32-2)18-7-6-8-19(13-18)27(29)30/h3-10,13-15,25H,11-12,16H2,1-2H3/t25-/m1/s1
InChIKeyXJNALYCRJLKSSS-RUZDIDTESA-N
MW448.48 g/mol
LogP4.17
Rot. Bonds7

About 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (PubChem CID 1043024) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
PubChem CID1043024
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C25H24N2O6/c1-31-22-14-17-11-12-26(24(28)16-33-20-9-4-3-5-10-20)25(21(17)15-23(22)32-2)18-7-6-8-19(13-18)27(29)30/h3-10,13-15,25H,11-12,16H2,1-2H3/t25-/m1/s1
InChIKeyXJNALYCRJLKSSS-RUZDIDTESA-N
XLogP4.17
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone 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

1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122202678
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 122202725
(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331288
6-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24685674
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (CID 1043024) is 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The InChIKey is XJNALYCRJLKSSS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N2O6/c1-31-22-14-17-11-12-26(24(28)16-33-20-9-4-3-5-10-20)25(21(17)15-23(22)32-2)18-7-6-8-19(13-18)27(29)30/h3-10,13-15,25H,11-12,16H2,1-2H3/t25-/m1/s1.
What are the key properties of 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone has a molecular weight of 448.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 1043024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).