2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one

C23H27NO2 — CID 70301564

IUPAC2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCCCC2)CN1Cc1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C23H27NO2/c25-16-19-6-10-21(11-7-19)20-8-4-18(5-9-20)15-24-17-23(14-22(24)26)12-2-1-3-13-23/h4-11,25H,1-3,12-17H2
InChIKeyQHDRCKVOYLAGDI-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.53
Rot. Bonds4

About 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one

2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one (PubChem CID 70301564) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one
PubChem CID70301564
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCCCC2)CN1Cc1ccc(-c2ccc(CO)cc2)cc1
InChIInChI=1S/C23H27NO2/c25-16-19-6-10-21(11-7-19)20-8-4-18(5-9-20)15-24-17-23(14-22(24)26)12-2-1-3-13-23/h4-11,25H,1-3,12-17H2
InChIKeyQHDRCKVOYLAGDI-UHFFFAOYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US11078186, Example 87
CID 149037518
4-tert-butyl-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 127116223
US11078186, Example 53
CID 149559249
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
CID 5734444
(4E)-4-[hydroxy(4-methylphenyl)methylidene]-5-[4-(propan-2-yl)phenyl]-1-(prop-2-en-1-yl)pyrrolidine-2,3-dione
CID 5824516
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6260803
(4R,5R)-5-((S)-Biphenyl-4-yl-hydroxy-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397797
2-[3-(hydroxymethyl)-4-phenylphenyl]-N-methyl-N-(2-phenylethyl)acetamide
CID 10832322
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 6143740
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6183079
5-(4-tert-butylphenyl)-3-hydroxy-1-(2-hydroxypropyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one
CID 11842020
(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 44858953

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one (CID 70301564) is 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one is O=C1CC2(CCCCC2)CN1Cc1ccc(-c2ccc(CO)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one?
The InChIKey is QHDRCKVOYLAGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c25-16-19-6-10-21(11-7-19)20-8-4-18(5-9-20)15-24-17-23(14-22(24)26)12-2-1-3-13-23/h4-11,25H,1-3,12-17H2.
What are the key properties of 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one?
2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one has a molecular weight of 349.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 70301564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).