4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide

C24H34BNO5 — CID 66635743

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide
SMILESCOCc1cc(B2OCC(C)(C)CO2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H34BNO5/c1-23(2)13-30-25(31-14-23)19-4-5-20(18(8-19)12-29-3)22(27)26-21-16-6-15-7-17(21)11-24(28,9-15)10-16/h4-5,8,15-17,21,28H,6-7,9-14H2,1-3H3,(H,26,27)
InChIKeyRRWBIJKLXJFJRQ-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.27
Rot. Bonds5

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide (PubChem CID 66635743) has the molecular formula C24H34BNO5 and a molecular weight of 427.35 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide
PubChem CID66635743
Molecular FormulaC24H34BNO5
Molecular Weight427.35 g/mol
Exact Mass427.25
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide
SMILESCOCc1cc(B2OCC(C)(C)CO2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H34BNO5/c1-23(2)13-30-25(31-14-23)19-4-5-20(18(8-19)12-29-3)22(27)26-21-16-6-15-7-17(21)11-24(28,9-15)10-16/h4-5,8,15-17,21,28H,6-7,9-14H2,1-3H3,(H,26,27)
InChIKeyRRWBIJKLXJFJRQ-UHFFFAOYSA-N
XLogP2.27
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluoro-5-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide
CID 56941909
N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide
CID 56942337
1-tert-butyl-N-(5-hydroxy-2-adamantyl)-5-(methoxymethyl)pyrazole-4-carboxamide
CID 77168395
4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide
CID 56942967
2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
CID 56942488
N-(5-hydroxy-2-adamantyl)-2-propoxypyridine-3-carboxamide
CID 141207972
5-(1-chloro-3-methoxypropyl)-N-(5-hydroxy-2-adamantyl)-1H-pyrazole-4-carboxamide
CID 142697503
(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162645994
2-fluoro-4-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
CID 66635409
3-ethyl-N-(5-hydroxy-2-adamantyl)-5-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxamide
CID 56941033
N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
CID 117072439
N-(5-hydroxy-2-adamantyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 127037649

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide (CID 66635743) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide is COCc1cc(B2OCC(C)(C)CO2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide?
The InChIKey is RRWBIJKLXJFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO5/c1-23(2)13-30-25(31-14-23)19-4-5-20(18(8-19)12-29-3)22(27)26-21-16-6-15-7-17(21)11-24(28,9-15)10-16/h4-5,8,15-17,21,28H,6-7,9-14H2,1-3H3,(H,26,27).
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide has a molecular weight of 427.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)benzamide is sourced from PubChem (CID 66635743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).