(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

C23H25N3O6 — CID 99736666

IUPAC(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(c1ccc(N3C(=O)C[C@@H](C)C3=O)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C23H25N3O6/c1-13-9-22(27)25(23(13)28)16-5-6-18(19(11-16)26(29)30)24-8-7-15-10-20(31-3)21(32-4)12-17(15)14(24)2/h5-6,10-14H,7-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyQRFBKHCTKUNFAO-ZIAGYGMSSA-N
MW439.47 g/mol
LogP3.64
Rot. Bonds5

About (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 99736666) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID99736666
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(c1ccc(N3C(=O)C[C@@H](C)C3=O)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C23H25N3O6/c1-13-9-22(27)25(23(13)28)16-5-6-18(19(11-16)26(29)30)24-8-7-15-10-20(31-3)21(32-4)12-17(15)14(24)2/h5-6,10-14H,7-9H2,1-4H3/t13-,14-/m1/s1
InChIKeyQRFBKHCTKUNFAO-ZIAGYGMSSA-N
XLogP3.64
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.64
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 (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-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

(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 7660211
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 4054063
(3S)-3-(2,3-dihydroindol-1-yl)-1-(4-fluoro-3-nitrophenyl)pyrrolidine-2,5-dione
CID 1422426
(3S)-3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 11912729
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (CID 99736666) is (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is COc1cc2c(cc1OC)[C@@H](C)N(c1ccc(N3C(=O)C[C@@H](C)C3=O)cc1[N+](=O)[O-])CC2.
What is the InChIKey of (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is QRFBKHCTKUNFAO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-13-9-22(27)25(23(13)28)16-5-6-18(19(11-16)26(29)30)24-8-7-15-10-20(31-3)21(32-4)12-17(15)14(24)2/h5-6,10-14H,7-9H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 439.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 99736666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).