7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate

C21H20N3O6- — CID 7318956

IUPAC7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
SMILESCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
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)/p-1/t19-/m1/s1
InChIKeyFHRHOKRUBBUHET-LJQANCHMSA-M
MW410.41 g/mol
LogP2.85
Rot. Bonds7

About 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate

7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate (PubChem CID 7318956) has the molecular formula C21H20N3O6- and a molecular weight of 410.41 g/mol. Its IUPAC name is 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate.

Molecular Properties

Compound Name7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
PubChem CID7318956
Molecular FormulaC21H20N3O6-
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
SMILESCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
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)/p-1/t19-/m1/s1
InChIKeyFHRHOKRUBBUHET-LJQANCHMSA-M
XLogP2.85
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318951
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-[(R)-acetamido-(2-chlorophenyl)methyl]-5-nitroquinolin-8-olate
CID 7318945
7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
CID 7120585
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23912279
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 132653987
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697

Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
The IUPAC name of 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate (CID 7318956) is 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate.
What is the SMILES notation for 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
The canonical SMILES for 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate is CCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-].
What is the InChIKey of 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
The InChIKey is FHRHOKRUBBUHET-LJQANCHMSA-M. 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)/p-1/t19-/m1/s1.
What are the key properties of 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate has a molecular weight of 410.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate is sourced from PubChem (CID 7318956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).