(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione

C21H21N3O6 — CID 30468032

IUPAC(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3[N+](=O)[O-])C1=O)CC2
InChIInChI=1S/C21H21N3O6/c1-29-18-9-13-7-8-22(12-14(13)10-19(18)30-2)17-11-20(25)23(21(17)26)15-5-3-4-6-16(15)24(27)28/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyMNFNWCIHCYLDKF-KRWDZBQOSA-N
MW411.41 g/mol
LogP2.30
Rot. Bonds5

About (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione

(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 30468032) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID30468032
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3[N+](=O)[O-])C1=O)CC2
InChIInChI=1S/C21H21N3O6/c1-29-18-9-13-7-8-22(12-14(13)10-19(18)30-2)17-11-20(25)23(21(17)26)15-5-3-4-6-16(15)24(27)28/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyMNFNWCIHCYLDKF-KRWDZBQOSA-N
XLogP2.30
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.30
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'}

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Related Compounds

(3S)-1-(2-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 30467864
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
CID 98299745
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 2492195
(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 30467723
1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 43832211
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 43832371
(3R)-1-(1,3-benzodioxol-5-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 98299744
dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 43832154
(3S)-1-(2-nitrophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465916
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione (CID 30468032) is (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione is COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3[N+](=O)[O-])C1=O)CC2.
What is the InChIKey of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is MNFNWCIHCYLDKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-29-18-9-13-7-8-22(12-14(13)10-19(18)30-2)17-11-20(25)23(21(17)26)15-5-3-4-6-16(15)24(27)28/h3-6,9-10,17H,7-8,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione?
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 411.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 30468032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).