3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol

C22H16N2O3 — CID 11245222

IUPAC3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol
SMILESOc1cccc(-c2cccc3c(Nc4ccc5c(c4)OCO5)nccc23)c1
InChIInChI=1S/C22H16N2O3/c25-16-4-1-3-14(11-16)17-5-2-6-19-18(17)9-10-23-22(19)24-15-7-8-20-21(12-15)27-13-26-20/h1-12,25H,13H2,(H,23,24)
InChIKeyJIIOVILZEUPVSW-UHFFFAOYSA-N
MW356.38 g/mol
LogP5.08
Rot. Bonds3

About 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol

3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol (PubChem CID 11245222) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol
PubChem CID11245222
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol
SMILESOc1cccc(-c2cccc3c(Nc4ccc5c(c4)OCO5)nccc23)c1
InChIInChI=1S/C22H16N2O3/c25-16-4-1-3-14(11-16)17-5-2-6-19-18(17)9-10-23-22(19)24-15-7-8-20-21(12-15)27-13-26-20/h1-12,25H,13H2,(H,23,24)
InChIKeyJIIOVILZEUPVSW-UHFFFAOYSA-N
XLogP5.08
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol 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

[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea
CID 11280149
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol
CID 158378899
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
N-(1,3-benzodioxol-5-yl)-[1,2]oxazolo[4,5-b]pyridin-3-amine
CID 53375206
6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
CID 69169474
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71447602
2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
CID 21001885
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
CID 58658862
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol (CID 11245222) is 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol is Oc1cccc(-c2cccc3c(Nc4ccc5c(c4)OCO5)nccc23)c1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol?
The InChIKey is JIIOVILZEUPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-16-4-1-3-14(11-16)17-5-2-6-19-18(17)9-10-23-22(19)24-15-7-8-20-21(12-15)27-13-26-20/h1-12,25H,13H2,(H,23,24).
What are the key properties of 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol?
3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol has a molecular weight of 356.38 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-ylamino)isoquinolin-5-yl]phenol is sourced from PubChem (CID 11245222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).