4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione

C35H30N2O5 — CID 91512111

IUPAC4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(CN2C(=O)c3cccc(O)c3C2=O)c(-c2ccccc2)c2ccc(OCc3ccccc3)cc2c1=O
InChIInChI=1S/C35H30N2O5/c1-22(2)19-36-29(20-37-33(39)27-14-9-15-30(38)32(27)35(37)41)31(24-12-7-4-8-13-24)26-17-16-25(18-28(26)34(36)40)42-21-23-10-5-3-6-11-23/h3-18,22,38H,19-21H2,1-2H3
InChIKeyBSIJLVNKJVGLQA-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.41
Rot. Bonds8

About 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione

4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 91512111) has the molecular formula C35H30N2O5 and a molecular weight of 558.63 g/mol. Its IUPAC name is 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
PubChem CID91512111
Molecular FormulaC35H30N2O5
Molecular Weight558.63 g/mol
Exact Mass558.22
IUPAC Name4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(CN2C(=O)c3cccc(O)c3C2=O)c(-c2ccccc2)c2ccc(OCc3ccccc3)cc2c1=O
InChIInChI=1S/C35H30N2O5/c1-22(2)19-36-29(20-37-33(39)27-14-9-15-30(38)32(27)35(37)41)31(24-12-7-4-8-13-24)26-17-16-25(18-28(26)34(36)40)42-21-23-10-5-3-6-11-23/h3-18,22,38H,19-21H2,1-2H3
InChIKeyBSIJLVNKJVGLQA-UHFFFAOYSA-N
XLogP6.41
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725309
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281
methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
CID 175372883
1-(2-methylpropyl)-3-[(3-phenylmethoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 60604194
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
2-phenyl-5-phenylmethoxyphenol
CID 123808909
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
CID 69364270
1-benzyl-4-hydroxy-6-phenylmethoxyquinolin-2-one
CID 54729466
ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate
CID 70013463
2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 99991379

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 91512111) is 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione is CC(C)Cn1c(CN2C(=O)c3cccc(O)c3C2=O)c(-c2ccccc2)c2ccc(OCc3ccccc3)cc2c1=O.
What is the InChIKey of 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is BSIJLVNKJVGLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O5/c1-22(2)19-36-29(20-37-33(39)27-14-9-15-30(38)32(27)35(37)41)31(24-12-7-4-8-13-24)26-17-16-25(18-28(26)34(36)40)42-21-23-10-5-3-6-11-23/h3-18,22,38H,19-21H2,1-2H3.
What are the key properties of 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 558.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 91512111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).