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

C22H25N3O — CID 20962385

IUPAC3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1cccc(CN2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)c1
InChIInChI=1S/C22H25N3O/c1-16-5-3-7-18(13-16)15-25-11-9-22(10-12-25)23-20(21(26)24-22)19-8-4-6-17(2)14-19/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,26)
InChIKeyNMYDZJRUVVFHEV-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.21
Rot. Bonds3

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

3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20962385) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20962385
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1cccc(CN2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)c1
InChIInChI=1S/C22H25N3O/c1-16-5-3-7-18(13-16)15-25-11-9-22(10-12-25)23-20(21(26)24-22)19-8-4-6-17(2)14-19/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,26)
InChIKeyNMYDZJRUVVFHEV-UHFFFAOYSA-N
XLogP3.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20962385) is 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1cccc(CN2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)c1.
What is the InChIKey of 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is NMYDZJRUVVFHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-5-3-7-18(13-16)15-25-11-9-22(10-12-25)23-20(21(26)24-22)19-8-4-6-17(2)14-19/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,26).
What are the key properties of 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 347.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20962385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).