2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H39N5O5S — CID 123305878

IUPAC2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(-n5c(C)c(O)[nH]c5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C28H39N5O5S/c1-4-20-5-7-22(8-6-20)24-29-26(35)28(31-24)12-14-32(15-13-28)39(37,38)16-11-21-9-10-23(17-18(21)2)33-19(3)25(34)30-27(33)36/h9-10,17,20,22,34H,4-8,11-16H2,1-3H3,(H,30,36)(H,29,31,35)
InChIKeyMVRXJLVHQIJUDE-UHFFFAOYSA-N
MW557.72 g/mol
LogP2.94
Rot. Bonds7

About 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123305878) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123305878
Molecular FormulaC28H39N5O5S
Molecular Weight557.72 g/mol
Exact Mass557.27
IUPAC Name2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(-n5c(C)c(O)[nH]c5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C28H39N5O5S/c1-4-20-5-7-22(8-6-20)24-29-26(35)28(31-24)12-14-32(15-13-28)39(37,38)16-11-21-9-10-23(17-18(21)2)33-19(3)25(34)30-27(33)36/h9-10,17,20,22,34H,4-8,11-16H2,1-3H3,(H,30,36)(H,29,31,35)
InChIKeyMVRXJLVHQIJUDE-UHFFFAOYSA-N
XLogP2.94
TPSA136.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-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-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123305878) is 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(-n5c(C)c(O)[nH]c5=O)cc4C)CC3)C(=O)N2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is MVRXJLVHQIJUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-4-20-5-7-22(8-6-20)24-29-26(35)28(31-24)12-14-32(15-13-28)39(37,38)16-11-21-9-10-23(17-18(21)2)33-19(3)25(34)30-27(33)36/h9-10,17,20,22,34H,4-8,11-16H2,1-3H3,(H,30,36)(H,29,31,35).
What are the key properties of 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 557.72 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)-8-[2-[4-(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123305878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).