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

C25H30N4O2 — CID 119071488

IUPAC2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1ccc(C(CC(=O)N2CCC3(CC2)N=C(N(C)C)NC3=O)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O2/c1-18-9-11-20(12-10-18)21(19-7-5-4-6-8-19)17-22(30)29-15-13-25(14-16-29)23(31)26-24(27-25)28(2)3/h4-12,21H,13-17H2,1-3H3,(H,26,27,31)
InChIKeyONOQMLSTJBMZIF-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.93
Rot. Bonds4

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

2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 119071488) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID119071488
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1ccc(C(CC(=O)N2CCC3(CC2)N=C(N(C)C)NC3=O)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O2/c1-18-9-11-20(12-10-18)21(19-7-5-4-6-8-19)17-22(30)29-15-13-25(14-16-29)23(31)26-24(27-25)28(2)3/h4-12,21H,13-17H2,1-3H3,(H,26,27,31)
InChIKeyONOQMLSTJBMZIF-UHFFFAOYSA-N
XLogP2.93
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 119071488) is 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1ccc(C(CC(=O)N2CCC3(CC2)N=C(N(C)C)NC3=O)c2ccccc2)cc1.
What is the InChIKey of 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ONOQMLSTJBMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-9-11-20(12-10-18)21(19-7-5-4-6-8-19)17-22(30)29-15-13-25(14-16-29)23(31)26-24(27-25)28(2)3/h4-12,21H,13-17H2,1-3H3,(H,26,27,31).
What are the key properties of 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 418.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 119071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).