N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide

C21H19N3O6 — CID 2054419

IUPACN-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
SMILESCCCC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C21H19N3O6/c1-2-4-18(25)23-19(12-6-7-16-17(9-12)30-11-29-16)14-10-15(24(27)28)13-5-3-8-22-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyQWMIXYRWNTWEND-LJQANCHMSA-N
MW409.40 g/mol
LogP3.58
Rot. Bonds6

About N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide

N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide (PubChem CID 2054419) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
PubChem CID2054419
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
SMILESCCCC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C21H19N3O6/c1-2-4-18(25)23-19(12-6-7-16-17(9-12)30-11-29-16)14-10-15(24(27)28)13-5-3-8-22-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyQWMIXYRWNTWEND-LJQANCHMSA-N
XLogP3.58
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.58
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

N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
CID 164865661
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
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
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-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide
CID 171434000
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
N-[(8-hydroxy-5-methylquinolin-7-yl)-pyridin-3-ylmethyl]butanamide
CID 164865676

Frequently Asked Questions

What is the IUPAC name of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
The IUPAC name of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide (CID 2054419) is N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide.
What is the SMILES notation for N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
The canonical SMILES for N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide is CCCC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
The InChIKey is QWMIXYRWNTWEND-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-4-18(25)23-19(12-6-7-16-17(9-12)30-11-29-16)14-10-15(24(27)28)13-5-3-8-22-20(13)21(14)26/h3,5-10,19,26H,2,4,11H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide has a molecular weight of 409.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide is sourced from PubChem (CID 2054419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).