2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol

C42H30N4O2 — CID 135961658

IUPAC2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol
SMILESCc1cc(-c2ccccn2)c(O)c(-c2nc(-c3cc4ccccc4c(-c4cc(C)cc(-c5ccccn5)c4O)n3)cc3ccccc23)c1
InChIInChI=1S/C42H30N4O2/c1-25-19-31(35-15-7-9-17-43-35)41(47)33(21-25)39-29-13-5-3-11-27(29)23-37(45-39)38-24-28-12-4-6-14-30(28)40(46-38)34-22-26(2)20-32(42(34)48)36-16-8-10-18-44-36/h3-24,47-48H,1-2H3
InChIKeyYVGMLSWZMXQDAR-UHFFFAOYSA-N
MW622.73 g/mol
LogP9.94
Rot. Bonds5

About 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol

2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol (PubChem CID 135961658) has the molecular formula C42H30N4O2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol.

Molecular Properties

Compound Name2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol
PubChem CID135961658
Molecular FormulaC42H30N4O2
Molecular Weight622.73 g/mol
Exact Mass622.24
IUPAC Name2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol
SMILESCc1cc(-c2ccccn2)c(O)c(-c2nc(-c3cc4ccccc4c(-c4cc(C)cc(-c5ccccn5)c4O)n3)cc3ccccc23)c1
InChIInChI=1S/C42H30N4O2/c1-25-19-31(35-15-7-9-17-43-35)41(47)33(21-25)39-29-13-5-3-11-27(29)23-37(45-39)38-24-28-12-4-6-14-30(28)40(46-38)34-22-26(2)20-32(42(34)48)36-16-8-10-18-44-36/h3-24,47-48H,1-2H3
InChIKeyYVGMLSWZMXQDAR-UHFFFAOYSA-N
XLogP9.94
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol?
The IUPAC name of 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol (CID 135961658) is 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol.
What is the SMILES notation for 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol?
The canonical SMILES for 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol is Cc1cc(-c2ccccn2)c(O)c(-c2nc(-c3cc4ccccc4c(-c4cc(C)cc(-c5ccccn5)c4O)n3)cc3ccccc23)c1.
What is the InChIKey of 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol?
The InChIKey is YVGMLSWZMXQDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O2/c1-25-19-31(35-15-7-9-17-43-35)41(47)33(21-25)39-29-13-5-3-11-27(29)23-37(45-39)38-24-28-12-4-6-14-30(28)40(46-38)34-22-26(2)20-32(42(34)48)36-16-8-10-18-44-36/h3-24,47-48H,1-2H3.
What are the key properties of 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol?
2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol has a molecular weight of 622.73 g/mol, XLogP of 9.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-hydroxy-5-methyl-3-pyridin-2-ylphenyl)isoquinolin-3-yl]isoquinolin-1-yl]-4-methyl-6-pyridin-2-ylphenol is sourced from PubChem (CID 135961658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).