N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H22N2O4 — CID 118916625

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccc4c(c3)OCCO4)c3cnccc23)c1
InChIInChI=1S/C26H22N2O4/c1-30-20-4-2-3-17(13-20)21-7-5-19(23-16-27-10-9-22(21)23)15-28-26(29)18-6-8-24-25(14-18)32-12-11-31-24/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29)
InChIKeyWVOIUMZTRDACNA-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.61
Rot. Bonds5

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 118916625) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID118916625
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3ccc4c(c3)OCCO4)c3cnccc23)c1
InChIInChI=1S/C26H22N2O4/c1-30-20-4-2-3-17(13-20)21-7-5-19(23-16-27-10-9-22(21)23)15-28-26(29)18-6-8-24-25(14-18)32-12-11-31-24/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29)
InChIKeyWVOIUMZTRDACNA-UHFFFAOYSA-N
XLogP4.61
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 118916625) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3ccc4c(c3)OCCO4)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WVOIUMZTRDACNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-30-20-4-2-3-17(13-20)21-7-5-19(23-16-27-10-9-22(21)23)15-28-26(29)18-6-8-24-25(14-18)32-12-11-31-24/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,29).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 118916625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).