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

C25H32N4O4 — CID 51346822

IUPAC[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C25H32N4O4/c1-14-23-21(12-25(3,4)13-22(23)31)29(28-14)17-7-10-19(24(26)32)20(11-17)27-16-5-8-18(9-6-16)33-15(2)30/h7,10-11,16,18,27H,5-6,8-9,12-13H2,1-4H3,(H2,26,32)
InChIKeySIZHRUGVUAURIF-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.72
Rot. Bonds5

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

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate (PubChem CID 51346822) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate
PubChem CID51346822
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C25H32N4O4/c1-14-23-21(12-25(3,4)13-22(23)31)29(28-14)17-7-10-19(24(26)32)20(11-17)27-16-5-8-18(9-6-16)33-15(2)30/h7,10-11,16,18,27H,5-6,8-9,12-13H2,1-4H3,(H2,26,32)
InChIKeySIZHRUGVUAURIF-UHFFFAOYSA-N
XLogP3.72
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Snx-5422
CID 44195571
4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-((1r,4r)-4-hydroxycyclohexylamino)benzamide
CID 24772860
2-(Oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854171
2-(Cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854433
2-(Cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11857078
2-(Cyclobutylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11857083
2-[(4-Hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 24820800
4-(3-Ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 44190460
4-(6,6-Dimethyl-4-oxo-3-propan-2-yl-5,7-dihydroindazol-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 44190461
4-[3-(Cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 44190462
4-(3-(difluoromethyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-(trans-4-hydroxycyclohexylamino)benzamide
CID 44190654
2-[(4-Hydroxycyclohexyl)amino]-4-(2,3,6,6-tetramethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 44190656

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] acetate?
The IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate (CID 51346822) is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate?
The canonical SMILES for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate is CC(=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] acetate?
The InChIKey is SIZHRUGVUAURIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-14-23-21(12-25(3,4)13-22(23)31)29(28-14)17-7-10-19(24(26)32)20(11-17)27-16-5-8-18(9-6-16)33-15(2)30/h7,10-11,16,18,27H,5-6,8-9,12-13H2,1-4H3,(H2,26,32).
What are the key properties of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate?
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] acetate has a molecular weight of 452.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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] acetate is sourced from PubChem (CID 51346822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).