2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide

C20H19N3O5 — CID 143544514

IUPAC2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CC[N+](=O)[O-])ccc23)cc1
InChIInChI=1S/C20H19N3O5/c1-28-15-7-5-14(6-8-15)13-19(24)21-18-4-2-3-17-16(18)9-10-22(20(17)25)11-12-23(26)27/h2-10H,11-13H2,1H3,(H,21,24)
InChIKeyDBXGAICPQNEMLI-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.47
Rot. Bonds7

About 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide

2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 143544514) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID143544514
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2cccc3c(=O)n(CC[N+](=O)[O-])ccc23)cc1
InChIInChI=1S/C20H19N3O5/c1-28-15-7-5-14(6-8-15)13-19(24)21-18-4-2-3-17-16(18)9-10-22(20(17)25)11-12-23(26)27/h2-10H,11-13H2,1H3,(H,21,24)
InChIKeyDBXGAICPQNEMLI-UHFFFAOYSA-N
XLogP2.47
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.47
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

2-(3,5-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579373
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
2-(4-ethoxyphenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579714
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579731
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579483
2-(2,5-dimethoxyphenyl)-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515750
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579394
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579428
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
N-(1-benzyl-2-oxo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 71921771

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 143544514) is 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide is COc1ccc(CC(=O)Nc2cccc3c(=O)n(CC[N+](=O)[O-])ccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is DBXGAICPQNEMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-28-15-7-5-14(6-8-15)13-19(24)21-18-4-2-3-17-16(18)9-10-22(20(17)25)11-12-23(26)27/h2-10H,11-13H2,1H3,(H,21,24).
What are the key properties of 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 381.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 143544514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).