1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one

C21H20N4O4 — CID 78899043

IUPAC1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc1N1CCCCC1=O
InChIInChI=1S/C21H20N4O4/c1-29-20-8-5-14(12-19(20)24-11-3-2-4-21(24)26)23-17-6-7-18(25(27)28)16-13-22-10-9-15(16)17/h5-10,12-13,23H,2-4,11H2,1H3
InChIKeyDISVFHDYENPOHG-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.41
Rot. Bonds5

About 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one

1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one (PubChem CID 78899043) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one
PubChem CID78899043
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc1N1CCCCC1=O
InChIInChI=1S/C21H20N4O4/c1-29-20-8-5-14(12-19(20)24-11-3-2-4-21(24)26)23-17-6-7-18(25(27)28)16-13-22-10-9-15(16)17/h5-10,12-13,23H,2-4,11H2,1H3
InChIKeyDISVFHDYENPOHG-UHFFFAOYSA-N
XLogP4.41
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine
CID 133435080
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
CID 17479691
4-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 55692147
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7687075
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
CID 35390097
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 7636383
4-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]-2,6-dimethylpyridine-3-carbonitrile
CID 133396754
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
CID 112841056
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55674794
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-phenylthiourea
CID 55685050
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-(4-methoxyphenyl)thiourea
CID 43076215
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one?
The IUPAC name of 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one (CID 78899043) is 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one?
The canonical SMILES for 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one is COc1ccc(Nc2ccc([N+](=O)[O-])c3cnccc23)cc1N1CCCCC1=O.
What is the InChIKey of 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one?
The InChIKey is DISVFHDYENPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-29-20-8-5-14(12-19(20)24-11-3-2-4-21(24)26)23-17-6-7-18(25(27)28)16-13-22-10-9-15(16)17/h5-10,12-13,23H,2-4,11H2,1H3.
What are the key properties of 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one?
1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one has a molecular weight of 392.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[(8-nitroisoquinolin-5-yl)amino]phenyl]piperidin-2-one is sourced from PubChem (CID 78899043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).