N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide

C21H21N3O5 — CID 92849369

IUPACN-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
SMILESCCCC(=O)N[C@@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C21H21N3O5/c1-3-7-18(25)23-19(14-8-4-5-10-17(14)29-2)15-12-16(24(27)28)13-9-6-11-22-20(13)21(15)26/h4-6,8-12,19,26H,3,7H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyBCQOYHYBKLVVQH-IBGZPJMESA-N
MW395.42 g/mol
LogP3.86
Rot. Bonds7

About N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide

N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide (PubChem CID 92849369) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
PubChem CID92849369
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
SMILESCCCC(=O)N[C@@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C21H21N3O5/c1-3-7-18(25)23-19(14-8-4-5-10-17(14)29-2)15-12-16(24(27)28)13-9-6-11-22-20(13)21(15)26/h4-6,8-12,19,26H,3,7H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyBCQOYHYBKLVVQH-IBGZPJMESA-N
XLogP3.86
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
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
N-[(S)-(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 40500663
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-(8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 6550405
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(2-methylphenyl)methyl]-2-phenoxyacetamide
CID 67171815
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
7-[(R)-(3,4-dimethoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318956
7-[(S)-(4-methoxyphenyl)-(propanoylamino)methyl]-5-nitroquinolin-8-olate
CID 7318951

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide (CID 92849369) is N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide is CCCC(=O)N[C@@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide?
The InChIKey is BCQOYHYBKLVVQH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-7-18(25)23-19(14-8-4-5-10-17(14)29-2)15-12-16(24(27)28)13-9-6-11-22-20(13)21(15)26/h4-6,8-12,19,26H,3,7H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide?
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide has a molecular weight of 395.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 92849369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).