6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione

C30H27NO3S — CID 10162934

IUPAC6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione
SMILESO=C1SC2C(=O)N1C2c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H27NO3S/c32-25-6-5-22(12-24(25)30-13-16-7-17(14-30)9-18(8-16)15-30)20-1-2-21-11-23(4-3-19(21)10-20)26-27-28(33)31(26)29(34)35-27/h1-6,10-12,16-18,26-27,32H,7-9,13-15H2
InChIKeyGLRTWSIRJVOBCO-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.80
Rot. Bonds3

About 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione

6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione (PubChem CID 10162934) has the molecular formula C30H27NO3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione.

Molecular Properties

Compound Name6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione
PubChem CID10162934
Molecular FormulaC30H27NO3S
Molecular Weight481.62 g/mol
Exact Mass481.17
IUPAC Name6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione
SMILESO=C1SC2C(=O)N1C2c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H27NO3S/c32-25-6-5-22(12-24(25)30-13-16-7-17(14-30)9-18(8-16)15-30)20-1-2-21-11-23(4-3-19(21)10-20)26-27-28(33)31(26)29(34)35-27/h1-6,10-12,16-18,26-27,32H,7-9,13-15H2
InChIKeyGLRTWSIRJVOBCO-UHFFFAOYSA-N
XLogP6.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione 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-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione?
The IUPAC name of 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione (CID 10162934) is 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione.
What is the SMILES notation for 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione?
The canonical SMILES for 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione is O=C1SC2C(=O)N1C2c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione?
The InChIKey is GLRTWSIRJVOBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3S/c32-25-6-5-22(12-24(25)30-13-16-7-17(14-30)9-18(8-16)15-30)20-1-2-21-11-23(4-3-19(21)10-20)26-27-28(33)31(26)29(34)35-27/h1-6,10-12,16-18,26-27,32H,7-9,13-15H2.
What are the key properties of 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione?
6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione has a molecular weight of 481.62 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]-3-thia-1-azabicyclo[2.1.1]hexane-2,5-dione is sourced from PubChem (CID 10162934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).