N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

C25H24N2O3 — CID 1090853

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H24N2O3/c28-25(26-14-19-7-10-23-24(13-19)30-17-29-23)21-8-5-18(6-9-21)15-27-12-11-20-3-1-2-4-22(20)16-27/h1-10,13H,11-12,14-17H2,(H,26,28)
InChIKeyZOWNJHJCACTBET-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 1090853) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID1090853
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H24N2O3/c28-25(26-14-19-7-10-23-24(13-19)30-17-29-23)21-8-5-18(6-9-21)15-27-12-11-20-3-1-2-4-22(20)16-27/h1-10,13H,11-12,14-17H2,(H,26,28)
InChIKeyZOWNJHJCACTBET-UHFFFAOYSA-N
XLogP3.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 1090853) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is ZOWNJHJCACTBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-25(26-14-19-7-10-23-24(13-19)30-17-29-23)21-8-5-18(6-9-21)15-27-12-11-20-3-1-2-4-22(20)16-27/h1-10,13H,11-12,14-17H2,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 400.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 1090853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).