1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one

C26H40BNO4 — CID 157107050

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCCC(C)(C)C)CC1)C2
InChIInChI=1S/C26H40BNO4/c1-18(29)24-8-5-7-20-16-21(27(31)32-25(20)24)17-23(30)15-19-9-11-22(12-10-19)28-14-6-13-26(2,3)4/h5,7-8,19,21-22,28,31H,6,9-17H2,1-4H3/t19?,21-,22?/m1/s1
InChIKeySQMQRPNRPBYWGL-NJEKYYFSSA-N
MW441.42 g/mol
LogP5.00
Rot. Bonds9

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one (PubChem CID 157107050) has the molecular formula C26H40BNO4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one
PubChem CID157107050
Molecular FormulaC26H40BNO4
Molecular Weight441.42 g/mol
Exact Mass441.31
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCCC(C)(C)C)CC1)C2
InChIInChI=1S/C26H40BNO4/c1-18(29)24-8-5-7-20-16-21(27(31)32-25(20)24)17-23(30)15-19-9-11-22(12-10-19)28-14-6-13-26(2,3)4/h5,7-8,19,21-22,28,31H,6,9-17H2,1-4H3/t19?,21-,22?/m1/s1
InChIKeySQMQRPNRPBYWGL-NJEKYYFSSA-N
XLogP5.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one
CID 157107049
4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide
CID 157441430
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
CID 158003465
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146870115
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
(3R)-3-[3-[4-(aminomethylideneamino)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149349449
(3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153087243
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
CID 123942789
2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide
CID 157152860

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one?
The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one (CID 157107050) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one?
The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC(NCCCC(C)(C)C)CC1)C2.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one?
The InChIKey is SQMQRPNRPBYWGL-NJEKYYFSSA-N. The full InChI is InChI=1S/C26H40BNO4/c1-18(29)24-8-5-7-20-16-21(27(31)32-25(20)24)17-23(30)15-19-9-11-22(12-10-19)28-14-6-13-26(2,3)4/h5,7-8,19,21-22,28,31H,6,9-17H2,1-4H3/t19?,21-,22?/m1/s1.
What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one has a molecular weight of 441.42 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one is sourced from PubChem (CID 157107050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).