N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide

C22H22N2O4 — CID 1084497

IUPACN-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O
InChIInChI=1S/C22H22N2O4/c1-13(2)10-19(25)24-20(15-6-8-17-18(11-15)28-12-27-17)16-7-5-14-4-3-9-23-21(14)22(16)26/h3-9,11,13,20,26H,10,12H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyBTBNYOUUABZLTP-HXUWFJFHSA-N
MW378.43 g/mol
LogP3.92
Rot. Bonds5

About N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide

N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide (PubChem CID 1084497) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
PubChem CID1084497
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O
InChIInChI=1S/C22H22N2O4/c1-13(2)10-19(25)24-20(15-6-8-17-18(11-15)28-12-27-17)16-7-5-14-4-3-9-23-21(14)22(16)26/h3-9,11,13,20,26H,10,12H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyBTBNYOUUABZLTP-HXUWFJFHSA-N
XLogP3.92
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide 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-cyano-4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 57383849
N-[(8-hydroxyquinolin-7-yl)-(4-pyridin-2-ylphenyl)methyl]-3-methylbutanamide
CID 57383852
N-[1,3-benzodioxol-5-yl-(5-bromo-8-hydroxyquinolin-7-yl)methyl]butanamide
CID 164865661
N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide
CID 1084527
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide
CID 57383807
N-[(S)-[4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]propanamide
CID 7064517
N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 57383880
N-[(R)-(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 2225663
N-[(3,4-dimethoxyphenyl)-(8-hydroxyquinolin-7-yl)methyl]acetamide
CID 2872334
N-[(S)-(8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-3-phenylpropanamide
CID 1084506
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514

Frequently Asked Questions

What is the IUPAC name of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide (CID 1084497) is N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide is CC(C)CC(=O)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O.
What is the InChIKey of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
The InChIKey is BTBNYOUUABZLTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13(2)10-19(25)24-20(15-6-8-17-18(11-15)28-12-27-17)16-7-5-14-4-3-9-23-21(14)22(16)26/h3-9,11,13,20,26H,10,12H2,1-2H3,(H,24,25)/t20-/m1/s1.
What are the key properties of N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide?
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide has a molecular weight of 378.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 1084497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).