(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C19H17N3O4 — CID 7279287

IUPAC(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCc3ccccc3C2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4/c23-18-11-17(20-10-9-13-3-1-2-4-14(13)12-20)19(24)21(18)15-5-7-16(8-6-15)22(25)26/h1-8,17H,9-12H2/t17-/m1/s1
InChIKeyDCLRQEYOQACJGG-QGZVFWFLSA-N
MW351.36 g/mol
LogP2.29
Rot. Bonds3

About (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 7279287) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID7279287
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCc3ccccc3C2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4/c23-18-11-17(20-10-9-13-3-1-2-4-14(13)12-20)19(24)21(18)15-5-7-16(8-6-15)22(25)26/h1-8,17H,9-12H2/t17-/m1/s1
InChIKeyDCLRQEYOQACJGG-QGZVFWFLSA-N
XLogP2.29
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1166710
2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861092
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6610561
(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 41474906
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 888733
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 7279287) is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCc3ccccc3C2)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is DCLRQEYOQACJGG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-18-11-17(20-10-9-13-3-1-2-4-14(13)12-20)19(24)21(18)15-5-7-16(8-6-15)22(25)26/h1-8,17H,9-12H2/t17-/m1/s1.
What are the key properties of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 351.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7279287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).