9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane

C26H35NO — CID 171919235

IUPAC9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIInChI=1S/C26H35NO/c1-25(2,3)24-11-9-21(10-12-24)20-27-16-14-26(15-17-27)19-23(13-18-28-26)22-7-5-4-6-8-22/h4-12,23H,13-20H2,1-3H3
InChIKeyCEYMHABNIQLEDC-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.91
Rot. Bonds3

About 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane

9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 171919235) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID171919235
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIInChI=1S/C26H35NO/c1-25(2,3)24-11-9-21(10-12-24)20-27-16-14-26(15-17-27)19-23(13-18-28-26)22-7-5-4-6-8-22/h4-12,23H,13-20H2,1-3H3
InChIKeyCEYMHABNIQLEDC-UHFFFAOYSA-N
XLogP5.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane 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 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane (CID 171919235) is 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane is CC(C)(C)c1ccc(CN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1.
What is the InChIKey of 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is CEYMHABNIQLEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO/c1-25(2,3)24-11-9-21(10-12-24)20-27-16-14-26(15-17-27)19-23(13-18-28-26)22-7-5-4-6-8-22/h4-12,23H,13-20H2,1-3H3.
What are the key properties of 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane?
9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 377.57 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-tert-butylphenyl)methyl]-4-phenyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171919235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).