7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate

C20H18N3O5- — CID 7318951

IUPAC7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
SMILESCCC(=O)N[C@@H](c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
InChIInChI=1S/C20H19N3O5/c1-3-17(24)22-18(12-6-8-13(28-2)9-7-12)15-11-16(23(26)27)14-5-4-10-21-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,22,24)/p-1/t18-/m0/s1
InChIKeyGCDIZYCSTSTQDB-SFHVURJKSA-M
MW380.38 g/mol
LogP2.84
Rot. Bonds6

About 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate

7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate (PubChem CID 7318951) has the molecular formula C20H18N3O5- and a molecular weight of 380.38 g/mol. Its IUPAC name is 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate.

Molecular Properties

Compound Name7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
PubChem CID7318951
Molecular FormulaC20H18N3O5-
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
SMILESCCC(=O)N[C@@H](c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1[O-]
InChIInChI=1S/C20H19N3O5/c1-3-17(24)22-18(12-6-8-13(28-2)9-7-12)15-11-16(23(26)27)14-5-4-10-21-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,22,24)/p-1/t18-/m0/s1
InChIKeyGCDIZYCSTSTQDB-SFHVURJKSA-M
XLogP2.84
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.84
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'}

Analyze 7-[(S)-(4-methoxyphenyl)-(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

7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318956
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
CID 171504695
7-[(R)-acetamido-(2-chlorophenyl)methyl]-5-nitroquinolin-8-olate
CID 7318945
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369
7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
CID 7120585
N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 1312452
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
The IUPAC name of 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate (CID 7318951) is 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate.
What is the SMILES notation for 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
The canonical SMILES for 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate is CCC(=O)N[C@@H](c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1[O-].
What is the InChIKey of 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
The InChIKey is GCDIZYCSTSTQDB-SFHVURJKSA-M. The full InChI is InChI=1S/C20H19N3O5/c1-3-17(24)22-18(12-6-8-13(28-2)9-7-12)15-11-16(23(26)27)14-5-4-10-21-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,22,24)/p-1/t18-/m0/s1.
What are the key properties of 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate?
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate has a molecular weight of 380.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate is sourced from PubChem (CID 7318951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).