8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C22H24ClN3O — CID 53029492

IUPAC8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4ccccc4Cl)CC3)NC2=O)cc1C
InChIInChI=1S/C22H24ClN3O/c1-15-7-8-17(13-16(15)2)20-21(27)25-22(24-20)9-11-26(12-10-22)14-18-5-3-4-6-19(18)23/h3-8,13H,9-12,14H2,1-2H3,(H,25,27)
InChIKeyVHTQTOSEODDWKG-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.87
Rot. Bonds3

About 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029492) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029492
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4ccccc4Cl)CC3)NC2=O)cc1C
InChIInChI=1S/C22H24ClN3O/c1-15-7-8-17(13-16(15)2)20-21(27)25-22(24-20)9-11-26(12-10-22)14-18-5-3-4-6-19(18)23/h3-8,13H,9-12,14H2,1-2H3,(H,25,27)
InChIKeyVHTQTOSEODDWKG-UHFFFAOYSA-N
XLogP3.87
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029492) is 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(Cc4ccccc4Cl)CC3)NC2=O)cc1C.
What is the InChIKey of 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is VHTQTOSEODDWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-15-7-8-17(13-16(15)2)20-21(27)25-22(24-20)9-11-26(12-10-22)14-18-5-3-4-6-19(18)23/h3-8,13H,9-12,14H2,1-2H3,(H,25,27).
What are the key properties of 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 381.91 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).