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

C24H18N2O4 — CID 2871979

IUPACN-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide
SMILESO=C(NC(c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O)c1ccccc1
InChIInChI=1S/C24H18N2O4/c27-23-18(10-8-15-7-4-12-25-22(15)23)21(26-24(28)16-5-2-1-3-6-16)17-9-11-19-20(13-17)30-14-29-19/h1-13,21,27H,14H2,(H,26,28)
InChIKeyIQPSMMFOEYJSBP-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.19
Rot. Bonds4

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

N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide (PubChem CID 2871979) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide
PubChem CID2871979
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC NameN-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide
SMILESO=C(NC(c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O)c1ccccc1
InChIInChI=1S/C24H18N2O4/c27-23-18(10-8-15-7-4-12-25-22(15)23)21(26-24(28)16-5-2-1-3-6-16)17-9-11-19-20(13-17)30-14-29-19/h1-13,21,27H,14H2,(H,26,28)
InChIKeyIQPSMMFOEYJSBP-UHFFFAOYSA-N
XLogP4.19
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide?
The IUPAC name of N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide (CID 2871979) is N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide?
The canonical SMILES for N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide is O=C(NC(c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O)c1ccccc1.
What is the InChIKey of N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide?
The InChIKey is IQPSMMFOEYJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-23-18(10-8-15-7-4-12-25-22(15)23)21(26-24(28)16-5-2-1-3-6-16)17-9-11-19-20(13-17)30-14-29-19/h1-13,21,27H,14H2,(H,26,28).
What are the key properties of N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide?
N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide has a molecular weight of 398.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide is sourced from PubChem (CID 2871979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).