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

C30H40N4O6 — CID 123194159

IUPAC[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
SMILESCCC(CC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)OC(C)=O
InChIInChI=1S/C30H40N4O6/c1-6-21(39-18(3)35)14-27(37)40-22-10-7-19(8-11-22)32-24-13-20(9-12-23(24)29(31)38)34-25-15-30(4,5)16-26(36)28(25)17(2)33-34/h9,12-13,19,21-22,32H,6-8,10-11,14-16H2,1-5H3,(H2,31,38)
InChIKeyZFFHUVDBHMCXHH-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.43
Rot. Bonds9

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

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate (PubChem CID 123194159) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
PubChem CID123194159
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
SMILESCCC(CC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)OC(C)=O
InChIInChI=1S/C30H40N4O6/c1-6-21(39-18(3)35)14-27(37)40-22-10-7-19(8-11-22)32-24-13-20(9-12-23(24)29(31)38)34-25-15-30(4,5)16-26(36)28(25)17(2)33-34/h9,12-13,19,21-22,32H,6-8,10-11,14-16H2,1-5H3,(H2,31,38)
InChIKeyZFFHUVDBHMCXHH-UHFFFAOYSA-N
XLogP4.43
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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] 3-acetyloxypentanoate?
The IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate (CID 123194159) is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate?
The canonical SMILES for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate is CCC(CC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1)OC(C)=O.
What is the InChIKey of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate?
The InChIKey is ZFFHUVDBHMCXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-6-21(39-18(3)35)14-27(37)40-22-10-7-19(8-11-22)32-24-13-20(9-12-23(24)29(31)38)34-25-15-30(4,5)16-26(36)28(25)17(2)33-34/h9,12-13,19,21-22,32H,6-8,10-11,14-16H2,1-5H3,(H2,31,38).
What are the key properties of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate?
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate has a molecular weight of 552.67 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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] 3-acetyloxypentanoate is sourced from PubChem (CID 123194159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).