8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C23H27N3O — CID 53029553

IUPAC8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4cc(C)ccc4C)CC3)NC2=O)cc1
InChIInChI=1S/C23H27N3O/c1-16-5-8-19(9-6-16)21-22(27)25-23(24-21)10-12-26(13-11-23)15-20-14-17(2)4-7-18(20)3/h4-9,14H,10-13,15H2,1-3H3,(H,25,27)
InChIKeyIOTWWVVAIPDGON-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.52
Rot. Bonds3

About 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029553) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029553
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4cc(C)ccc4C)CC3)NC2=O)cc1
InChIInChI=1S/C23H27N3O/c1-16-5-8-19(9-6-16)21-22(27)25-23(24-21)10-12-26(13-11-23)15-20-14-17(2)4-7-18(20)3/h4-9,14H,10-13,15H2,1-3H3,(H,25,27)
InChIKeyIOTWWVVAIPDGON-UHFFFAOYSA-N
XLogP3.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029553) is 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(Cc4cc(C)ccc4C)CC3)NC2=O)cc1.
What is the InChIKey of 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is IOTWWVVAIPDGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-5-8-19(9-6-16)21-22(27)25-23(24-21)10-12-26(13-11-23)15-20-14-17(2)4-7-18(20)3/h4-9,14H,10-13,15H2,1-3H3,(H,25,27).
What are the key properties of 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 361.49 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).