3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid

C22H26N2O6 — CID 171114977

IUPAC3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
SMILESCN1Cc2c(NC3OC(C(=O)O)C(O)C(O)C3O)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O6/c1-24-10-14(12-6-3-2-4-7-12)13-8-5-9-16(15(13)11-24)23-21-19(27)17(25)18(26)20(30-21)22(28)29/h2-9,14,17-21,23,25-27H,10-11H2,1H3,(H,28,29)
InChIKeyWCUGDMXNNXEVMG-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.57
Rot. Bonds4

About 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid (PubChem CID 171114977) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
PubChem CID171114977
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
SMILESCN1Cc2c(NC3OC(C(=O)O)C(O)C(O)C3O)cccc2C(c2ccccc2)C1
InChIInChI=1S/C22H26N2O6/c1-24-10-14(12-6-3-2-4-7-12)13-8-5-9-16(15(13)11-24)23-21-19(27)17(25)18(26)20(30-21)22(28)29/h2-9,14,17-21,23,25-27H,10-11H2,1H3,(H,28,29)
InChIKeyWCUGDMXNNXEVMG-UHFFFAOYSA-N
XLogP0.57
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid (CID 171114977) is 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid is CN1Cc2c(NC3OC(C(=O)O)C(O)C(O)C3O)cccc2C(c2ccccc2)C1.
What is the InChIKey of 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
The InChIKey is WCUGDMXNNXEVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-24-10-14(12-6-3-2-4-7-12)13-8-5-9-16(15(13)11-24)23-21-19(27)17(25)18(26)20(30-21)22(28)29/h2-9,14,17-21,23,25-27H,10-11H2,1H3,(H,28,29).
What are the key properties of 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 171114977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).