N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide

C21H21N3O5 — CID 4020279

IUPACN-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide
SMILESCCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5/c1-3-9-23(21(26)15-5-4-6-17(11-15)24(27)28)13-16-10-14-7-8-18(29-2)12-19(14)22-20(16)25/h4-8,10-12H,3,9,13H2,1-2H3,(H,22,25)
InChIKeySOHVBFKXYZLUIJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.50
Rot. Bonds7

About N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide

N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide (PubChem CID 4020279) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide
PubChem CID4020279
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide
SMILESCCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5/c1-3-9-23(21(26)15-5-4-6-17(11-15)24(27)28)13-16-10-14-7-8-18(29-2)12-19(14)22-20(16)25/h4-8,10-12H,3,9,13H2,1-2H3,(H,22,25)
InChIKeySOHVBFKXYZLUIJ-UHFFFAOYSA-N
XLogP3.50
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-ethyl-3-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1427703
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
CID 5050311
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 1422756
N-(4-methoxyphenyl)-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1312261
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-propylfuran-2-carboxamide
CID 1421969
3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-propylbenzamide
CID 945176
3,4,5-trimethoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-propylbenzamide
CID 3752311
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)-3-nitrobenzamide
CID 17096449
2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide
CID 7136772
N-butyl-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 3932848
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110324856
3-methyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-propylbenzamide
CID 1391861

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide?
The IUPAC name of N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide (CID 4020279) is N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide.
What is the SMILES notation for N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide?
The canonical SMILES for N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide is CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide?
The InChIKey is SOHVBFKXYZLUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-9-23(21(26)15-5-4-6-17(11-15)24(27)28)13-16-10-14-7-8-18(29-2)12-19(14)22-20(16)25/h4-8,10-12H,3,9,13H2,1-2H3,(H,22,25).
What are the key properties of N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide?
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide has a molecular weight of 395.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide is sourced from PubChem (CID 4020279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).