6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol

C34H34N2O4 — CID 69036012

IUPAC6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol
SMILESNc1ccc(C2(c3ccc(N)c(O)c3Oc3ccccc3)C3CC4CC(C3)CC2C4)c(Oc2ccccc2)c1O
InChIInChI=1S/C34H34N2O4/c35-28-13-11-26(32(30(28)37)39-24-7-3-1-4-8-24)34(22-16-20-15-21(18-22)19-23(34)17-20)27-12-14-29(36)31(38)33(27)40-25-9-5-2-6-10-25/h1-14,20-23,37-38H,15-19,35-36H2
InChIKeyWWZXOPPIDABGLF-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.59
Rot. Bonds6

About 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol

6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol (PubChem CID 69036012) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol.

Molecular Properties

Compound Name6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol
PubChem CID69036012
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol
SMILESNc1ccc(C2(c3ccc(N)c(O)c3Oc3ccccc3)C3CC4CC(C3)CC2C4)c(Oc2ccccc2)c1O
InChIInChI=1S/C34H34N2O4/c35-28-13-11-26(32(30(28)37)39-24-7-3-1-4-8-24)34(22-16-20-15-21(18-22)19-23(34)17-20)27-12-14-29(36)31(38)33(27)40-25-9-5-2-6-10-25/h1-14,20-23,37-38H,15-19,35-36H2
InChIKeyWWZXOPPIDABGLF-UHFFFAOYSA-N
XLogP7.59
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol 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 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol?
The IUPAC name of 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol (CID 69036012) is 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol.
What is the SMILES notation for 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol?
The canonical SMILES for 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol is Nc1ccc(C2(c3ccc(N)c(O)c3Oc3ccccc3)C3CC4CC(C3)CC2C4)c(Oc2ccccc2)c1O.
What is the InChIKey of 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol?
The InChIKey is WWZXOPPIDABGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c35-28-13-11-26(32(30(28)37)39-24-7-3-1-4-8-24)34(22-16-20-15-21(18-22)19-23(34)17-20)27-12-14-29(36)31(38)33(27)40-25-9-5-2-6-10-25/h1-14,20-23,37-38H,15-19,35-36H2.
What are the key properties of 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol?
6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol has a molecular weight of 534.66 g/mol, XLogP of 7.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(4-amino-3-hydroxy-2-phenoxyphenyl)-2-adamantyl]-2-phenoxyphenol is sourced from PubChem (CID 69036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).