4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol

C18H17NO4 — CID 135482742

IUPAC4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol
SMILESCOc1ccc(Cc2cncc3c(O)c(OC)ccc23)cc1O
InChIInChI=1S/C18H17NO4/c1-22-16-5-3-11(8-15(16)20)7-12-9-19-10-14-13(12)4-6-17(23-2)18(14)21/h3-6,8-10,20-21H,7H2,1-2H3
InChIKeyYKMSUMCPPRHCGW-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.25
Rot. Bonds4

About 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol

4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol (PubChem CID 135482742) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol
PubChem CID135482742
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol
SMILESCOc1ccc(Cc2cncc3c(O)c(OC)ccc23)cc1O
InChIInChI=1S/C18H17NO4/c1-22-16-5-3-11(8-15(16)20)7-12-9-19-10-14-13(12)4-6-17(23-2)18(14)21/h3-6,8-10,20-21H,7H2,1-2H3
InChIKeyYKMSUMCPPRHCGW-UHFFFAOYSA-N
XLogP3.25
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol?
The IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol (CID 135482742) is 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol?
The canonical SMILES for 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol is COc1ccc(Cc2cncc3c(O)c(OC)ccc23)cc1O.
What is the InChIKey of 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol?
The InChIKey is YKMSUMCPPRHCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-5-3-11(8-15(16)20)7-12-9-19-10-14-13(12)4-6-17(23-2)18(14)21/h3-6,8-10,20-21H,7H2,1-2H3.
What are the key properties of 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol?
4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol has a molecular weight of 311.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxyisoquinolin-8-ol is sourced from PubChem (CID 135482742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).