N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide

C26H35BN2O5 — CID 90408895

IUPACN'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1cc(C)cc(C)c1)C(=O)c1ccc2c(c1C)OCCOB2O)C(C)(C)C
InChIInChI=1S/C26H35BN2O5/c1-8-22(26(5,6)7)29(28-24(30)19-14-16(2)13-17(3)15-19)25(31)20-9-10-21-23(18(20)4)33-11-12-34-27(21)32/h9-10,13-15,22,32H,8,11-12H2,1-7H3,(H,28,30)/t22-/m1/s1
InChIKeyWUBVHQKGAKQZSX-JOCHJYFZSA-N
MW466.39 g/mol
LogP3.32
Rot. Bonds4

About N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide (PubChem CID 90408895) has the molecular formula C26H35BN2O5 and a molecular weight of 466.39 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
PubChem CID90408895
Molecular FormulaC26H35BN2O5
Molecular Weight466.39 g/mol
Exact Mass466.26
IUPAC NameN'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1cc(C)cc(C)c1)C(=O)c1ccc2c(c1C)OCCOB2O)C(C)(C)C
InChIInChI=1S/C26H35BN2O5/c1-8-22(26(5,6)7)29(28-24(30)19-14-16(2)13-17(3)15-19)25(31)20-9-10-21-23(18(20)4)33-11-12-34-27(21)32/h9-10,13-15,22,32H,8,11-12H2,1-7H3,(H,28,30)/t22-/m1/s1
InChIKeyWUBVHQKGAKQZSX-JOCHJYFZSA-N
XLogP3.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide with MolForge

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Related Compounds

Methoxyfenozide
CID 105010
Veledimex
CID 57751161
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-ethoxy-2-methylbenzohydrazide
CID 9864771
RheoSwitch ligand 1
CID 9929888
Fufenozide
CID 24781705
N'-tert-Butyl-N'-(3,5-dimethylbenzoyl)-3,4-dihydro-2H-1-benzopyran-5-carbohydrazide
CID 76311506
3-Methoxy-d3-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-tert-butylhydrazide
CID 124202463
N-tert-butyl-2,4,6-trideuterio-N'-(3-methoxy-2-methylbenzoyl)-3,5-bis(trideuteriomethyl)benzohydrazide
CID 131709106
3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid
CID 86281130
3-(difluoromethoxy)-N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzohydrazide
CID 86281134
[3-[2,2-Dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid
CID 86281267
[3-[2,2-Dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-fluorophenyl]boronic acid
CID 86281268

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide (CID 90408895) is N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide is CC[C@@H](N(NC(=O)c1cc(C)cc(C)c1)C(=O)c1ccc2c(c1C)OCCOB2O)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The InChIKey is WUBVHQKGAKQZSX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35BN2O5/c1-8-22(26(5,6)7)29(28-24(30)19-14-16(2)13-17(3)15-19)25(31)20-9-10-21-23(18(20)4)33-11-12-34-27(21)32/h9-10,13-15,22,32H,8,11-12H2,1-7H3,(H,28,30)/t22-/m1/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide has a molecular weight of 466.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide is sourced from PubChem (CID 90408895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).