3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C22H25N3O2 — CID 58046666

IUPAC3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1
InChIInChI=1S/C22H25N3O2/c1-17(26)19-7-5-6-18(14-19)15-24-16-25(20-8-3-2-4-9-20)22(21(24)27)10-12-23-13-11-22/h2-9,14,23H,10-13,15-16H2,1H3
InChIKeyPZJGMYAFUGQUTB-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds4

About 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58046666) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID58046666
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1
InChIInChI=1S/C22H25N3O2/c1-17(26)19-7-5-6-18(14-19)15-24-16-25(20-8-3-2-4-9-20)22(21(24)27)10-12-23-13-11-22/h2-9,14,23H,10-13,15-16H2,1H3
InChIKeyPZJGMYAFUGQUTB-UHFFFAOYSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 58046666) is 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)c1.
What is the InChIKey of 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PZJGMYAFUGQUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17(26)19-7-5-6-18(14-19)15-24-16-25(20-8-3-2-4-9-20)22(21(24)27)10-12-23-13-11-22/h2-9,14,23H,10-13,15-16H2,1H3.
What are the key properties of 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 363.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58046666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).