N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide

C21H21N3O6 — CID 2920281

IUPACN-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
SMILESCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C21H21N3O6/c1-4-18(25)23-19(12-7-8-16(29-2)17(10-12)30-3)14-11-15(24(27)28)13-6-5-9-22-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,23,25)
InChIKeyFHRHOKRUBBUHET-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.48
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide

N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide (PubChem CID 2920281) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
PubChem CID2920281
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC NameN-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
SMILESCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C21H21N3O6/c1-4-18(25)23-19(12-7-8-16(29-2)17(10-12)30-3)14-11-15(24(27)28)13-6-5-9-22-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,23,25)
InChIKeyFHRHOKRUBBUHET-UHFFFAOYSA-N
XLogP3.48
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318956
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369
N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318951
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 1312452
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
CID 2921187
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]cyclohexanecarboxamide
CID 1320053
1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
CID 171504695

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide (CID 2920281) is N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide is CCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
The InChIKey is FHRHOKRUBBUHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-18(25)23-19(12-7-8-16(29-2)17(10-12)30-3)14-11-15(24(27)28)13-6-5-9-22-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,23,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide?
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide has a molecular weight of 411.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide is sourced from PubChem (CID 2920281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).