4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol

C22H19NO3 — CID 135993332

IUPAC4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol
SMILESCc1cc2ccc(-c3c(C)cc(O)c4c(O)cccc34)c(O)c2c(C)n1
InChIInChI=1S/C22H19NO3/c1-11-9-18(25)21-15(5-4-6-17(21)24)19(11)16-8-7-14-10-12(2)23-13(3)20(14)22(16)26/h4-10,24-26H,1-3H3
InChIKeyOHYMSFJUSINCFO-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.10
Rot. Bonds1

About 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol

4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol (PubChem CID 135993332) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol.

Molecular Properties

Compound Name4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol
PubChem CID135993332
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol
SMILESCc1cc2ccc(-c3c(C)cc(O)c4c(O)cccc34)c(O)c2c(C)n1
InChIInChI=1S/C22H19NO3/c1-11-9-18(25)21-15(5-4-6-17(21)24)19(11)16-8-7-14-10-12(2)23-13(3)20(14)22(16)26/h4-10,24-26H,1-3H3
InChIKeyOHYMSFJUSINCFO-UHFFFAOYSA-N
XLogP5.10
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol?
The IUPAC name of 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol (CID 135993332) is 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol.
What is the SMILES notation for 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol?
The canonical SMILES for 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol is Cc1cc2ccc(-c3c(C)cc(O)c4c(O)cccc34)c(O)c2c(C)n1.
What is the InChIKey of 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol?
The InChIKey is OHYMSFJUSINCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-11-9-18(25)21-15(5-4-6-17(21)24)19(11)16-8-7-14-10-12(2)23-13(3)20(14)22(16)26/h4-10,24-26H,1-3H3.
What are the key properties of 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol?
4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol has a molecular weight of 345.40 g/mol, XLogP of 5.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-hydroxy-1,3-dimethylisoquinolin-7-yl)-3-methylnaphthalene-1,8-diol is sourced from PubChem (CID 135993332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).