1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione

C20H19N3O4 — CID 4526050

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4/c24-19-6-3-7-20(25)22(19)16-8-9-17(18(12-16)23(26)27)21-11-10-14-4-1-2-5-15(14)13-21/h1-2,4-5,8-9,12H,3,6-7,10-11,13H2
InChIKeyUEUBSRQMCICTIM-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione (PubChem CID 4526050) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
PubChem CID4526050
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4/c24-19-6-3-7-20(25)22(19)16-8-9-17(18(12-16)23(26)27)21-11-10-14-4-1-2-5-15(14)13-21/h1-2,4-5,8-9,12H,3,6-7,10-11,13H2
InChIKeyUEUBSRQMCICTIM-UHFFFAOYSA-N
XLogP3.20
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
1-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 15998526
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552778
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 177314921
1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
CID 3339995
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
(3S)-3-(2,3-dihydroindol-1-yl)-1-(4-fluoro-3-nitrophenyl)pyrrolidine-2,5-dione
CID 1422426
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione (CID 4526050) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione is O=C1CCCC(=O)N1c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione?
The InChIKey is UEUBSRQMCICTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19-6-3-7-20(25)22(19)16-8-9-17(18(12-16)23(26)27)21-11-10-14-4-1-2-5-15(14)13-21/h1-2,4-5,8-9,12H,3,6-7,10-11,13H2.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione has a molecular weight of 365.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione is sourced from PubChem (CID 4526050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).