[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate

C31H44N4O4S — CID 158664802

IUPAC[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
SMILESCSC(C)(C)CCCC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C31H44N4O4S/c1-19-28-25(17-30(2,3)18-26(28)36)35(34-19)21-11-14-23(29(32)38)24(16-21)33-20-9-12-22(13-10-20)39-27(37)8-7-15-31(4,5)40-6/h11,14,16,20,22,33H,7-10,12-13,15,17-18H2,1-6H3,(H2,32,38)
InChIKeyIAEHDVMXZRBTHN-UHFFFAOYSA-N
MW568.78 g/mol
LogP6.01
Rot. Bonds10

About [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate (PubChem CID 158664802) has the molecular formula C31H44N4O4S and a molecular weight of 568.78 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
PubChem CID158664802
Molecular FormulaC31H44N4O4S
Molecular Weight568.78 g/mol
Exact Mass568.31
IUPAC Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
SMILESCSC(C)(C)CCCC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C31H44N4O4S/c1-19-28-25(17-30(2,3)18-26(28)36)35(34-19)21-11-14-23(29(32)38)24(16-21)33-20-9-12-22(13-10-20)39-27(37)8-7-15-31(4,5)40-6/h11,14,16,20,22,33H,7-10,12-13,15,17-18H2,1-6H3,(H2,32,38)
InChIKeyIAEHDVMXZRBTHN-UHFFFAOYSA-N
XLogP6.01
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate?
The IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate (CID 158664802) is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate?
The canonical SMILES for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate is CSC(C)(C)CCCC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.
What is the InChIKey of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate?
The InChIKey is IAEHDVMXZRBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4S/c1-19-28-25(17-30(2,3)18-26(28)36)35(34-19)21-11-14-23(29(32)38)24(16-21)33-20-9-12-22(13-10-20)39-27(37)8-7-15-31(4,5)40-6/h11,14,16,20,22,33H,7-10,12-13,15,17-18H2,1-6H3,(H2,32,38).
What are the key properties of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate?
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate has a molecular weight of 568.78 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate is sourced from PubChem (CID 158664802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).