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

C23H27N3O — CID 53029542

IUPAC3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1
InChIInChI=1S/C23H27N3O/c1-16-4-7-19(8-5-16)15-26-12-10-23(11-13-26)24-21(22(27)25-23)20-9-6-17(2)18(3)14-20/h4-9,14H,10-13,15H2,1-3H3,(H,25,27)
InChIKeyGTCROHKZUGMNKC-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.52
Rot. Bonds3

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

3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029542) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029542
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1
InChIInChI=1S/C23H27N3O/c1-16-4-7-19(8-5-16)15-26-12-10-23(11-13-26)24-21(22(27)25-23)20-9-6-17(2)18(3)14-20/h4-9,14H,10-13,15H2,1-3H3,(H,25,27)
InChIKeyGTCROHKZUGMNKC-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 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029542) is 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is GTCROHKZUGMNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-4-7-19(8-5-16)15-26-12-10-23(11-13-26)24-21(22(27)25-23)20-9-6-17(2)18(3)14-20/h4-9,14H,10-13,15H2,1-3H3,(H,25,27).
What are the key properties of 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-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 3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).