2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H41N5O5S — CID 123786069

IUPAC2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1CCC(C2=NC3(CCN(S(=O)(=O)C=Cc4c(C)cc(-n5c(O)c[nH]c5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C30H41N5O5S/c1-4-5-6-22-7-9-23(10-8-22)27-32-28(37)30(33-27)12-14-34(15-13-30)41(39,40)16-11-25-20(2)17-24(18-21(25)3)35-26(36)19-31-29(35)38/h11,16-19,22-23,36H,4-10,12-15H2,1-3H3,(H,31,38)(H,32,33,37)
InChIKeySCJRVECCFJFMJP-UHFFFAOYSA-N
MW583.76 g/mol
LogP4.15
Rot. Bonds8

About 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123786069) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123786069
Molecular FormulaC30H41N5O5S
Molecular Weight583.76 g/mol
Exact Mass583.28
IUPAC Name2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1CCC(C2=NC3(CCN(S(=O)(=O)C=Cc4c(C)cc(-n5c(O)c[nH]c5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C30H41N5O5S/c1-4-5-6-22-7-9-23(10-8-22)27-32-28(37)30(33-27)12-14-34(15-13-30)41(39,40)16-11-25-20(2)17-24(18-21(25)3)35-26(36)19-31-29(35)38/h11,16-19,22-23,36H,4-10,12-15H2,1-3H3,(H,31,38)(H,32,33,37)
InChIKeySCJRVECCFJFMJP-UHFFFAOYSA-N
XLogP4.15
TPSA136.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123786069) is 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1CCC(C2=NC3(CCN(S(=O)(=O)C=Cc4c(C)cc(-n5c(O)c[nH]c5=O)cc4C)CC3)C(=O)N2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is SCJRVECCFJFMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-4-5-6-22-7-9-23(10-8-22)27-32-28(37)30(33-27)12-14-34(15-13-30)41(39,40)16-11-25-20(2)17-24(18-21(25)3)35-26(36)19-31-29(35)38/h11,16-19,22-23,36H,4-10,12-15H2,1-3H3,(H,31,38)(H,32,33,37).
What are the key properties of 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 583.76 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-8-[2-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)-2,6-dimethylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123786069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).