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

C25H20N2O4 — CID 118928828

IUPACN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1ccc(-c2cccc(O)c2)c2ccncc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20N2O4/c28-19-3-1-2-16(12-19)20-6-4-18(22-15-26-9-8-21(20)22)14-27-25(29)17-5-7-23-24(13-17)31-11-10-30-23/h1-9,12-13,15,28H,10-11,14H2,(H,27,29)
InChIKeyKLIHNUQQBDFYEN-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.31
Rot. Bonds4

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

N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 118928828) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID118928828
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCc1ccc(-c2cccc(O)c2)c2ccncc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20N2O4/c28-19-3-1-2-16(12-19)20-6-4-18(22-15-26-9-8-21(20)22)14-27-25(29)17-5-7-23-24(13-17)31-11-10-30-23/h1-9,12-13,15,28H,10-11,14H2,(H,27,29)
InChIKeyKLIHNUQQBDFYEN-UHFFFAOYSA-N
XLogP4.31
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 118928828) is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCc1ccc(-c2cccc(O)c2)c2ccncc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KLIHNUQQBDFYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-19-3-1-2-16(12-19)20-6-4-18(22-15-26-9-8-21(20)22)14-27-25(29)17-5-7-23-24(13-17)31-11-10-30-23/h1-9,12-13,15,28H,10-11,14H2,(H,27,29).
What are the key properties of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 118928828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).