2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one

C30H26N2O4 — CID 44552274

IUPAC2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one
SMILESCOc1ccc(-c2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3cc(=O)n2N)cc1
InChIInChI=1S/C30H26N2O4/c1-34-25-14-12-23(13-15-25)30-26-18-28(36-20-22-10-6-3-7-11-22)27(16-24(26)17-29(33)32(30)31)35-19-21-8-4-2-5-9-21/h2-18H,19-20,31H2,1H3
InChIKeyVYDRKZGLXMYJQK-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.55
Rot. Bonds8

About 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one

2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one (PubChem CID 44552274) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one.

Molecular Properties

Compound Name2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one
PubChem CID44552274
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one
SMILESCOc1ccc(-c2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3cc(=O)n2N)cc1
InChIInChI=1S/C30H26N2O4/c1-34-25-14-12-23(13-15-25)30-26-18-28(36-20-22-10-6-3-7-11-22)27(16-24(26)17-29(33)32(30)31)35-19-21-8-4-2-5-9-21/h2-18H,19-20,31H2,1H3
InChIKeyVYDRKZGLXMYJQK-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-1-methyl-3-phenylmethoxy-6-pyridin-4-ylpyridin-2-one
CID 11036747
3-(4-methoxyphenyl)-2,6-dimethyl-4-phenylmethoxypyridine
CID 15171436
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
3,4-bis[3,4-bis(phenylmethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrole
CID 141383099
2,6-bis(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)pyridine
CID 132564654
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
2-(4-methoxyphenyl)-6-methyl-8-phenylmethoxyimidazo[1,2-a]pyridine
CID 71192052
1-(4-chlorophenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
CID 134912702
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
3-amino-2-[4-[(4-ethoxyphenoxy)methyl]phenyl]quinazolin-4-one
CID 4583709
1-(6-methoxy-3-phenylmethoxyquinolin-2-yl)ethanone
CID 19692233

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one?
The IUPAC name of 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one (CID 44552274) is 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one.
What is the SMILES notation for 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one?
The canonical SMILES for 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one is COc1ccc(-c2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3cc(=O)n2N)cc1.
What is the InChIKey of 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one?
The InChIKey is VYDRKZGLXMYJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-34-25-14-12-23(13-15-25)30-26-18-28(36-20-22-10-6-3-7-11-22)27(16-24(26)17-29(33)32(30)31)35-19-21-8-4-2-5-9-21/h2-18H,19-20,31H2,1H3.
What are the key properties of 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one?
2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one has a molecular weight of 478.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methoxyphenyl)-6,7-bis(phenylmethoxy)isoquinolin-3-one is sourced from PubChem (CID 44552274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).