CID 166586325

C24H32BN4O3 — CID 166586325

IUPAC—
SMILESCOCOc1cc(C)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3[B]C=O)nn1
InChIInChI=1S/C24H32BN4O3/c1-17-6-7-19(21(12-17)32-16-31-5)20-8-9-22(27-26-20)28(4)18-13-23(2)10-11-24(3,14-18)29(23)25-15-30/h6-9,12,15,18H,10-11,13-14,16H2,1-5H3/t18?,23-,24+
InChIKeyHDRASJUEKSVYLN-OIPYLKGRSA-N
MW435.36 g/mol
LogP3.46
Rot. Bonds8

About CID 166586325

CID 166586325 (PubChem CID 166586325) has the molecular formula C24H32BN4O3 and a molecular weight of 435.36 g/mol.

Molecular Properties

Compound NameCID 166586325
PubChem CID166586325
Molecular FormulaC24H32BN4O3
Molecular Weight435.36 g/mol
Exact Mass435.26
IUPAC Name—
SMILESCOCOc1cc(C)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3[B]C=O)nn1
InChIInChI=1S/C24H32BN4O3/c1-17-6-7-19(21(12-17)32-16-31-5)20-8-9-22(27-26-20)28(4)18-13-23(2)10-11-24(3,14-18)29(23)25-15-30/h6-9,12,15,18H,10-11,13-14,16H2,1-5H3/t18?,23-,24+
InChIKeyHDRASJUEKSVYLN-OIPYLKGRSA-N
XLogP3.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167388998
(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983381
(5R)-3-[[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155074734
(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983344
6-[4-chloro-2-(methoxymethoxy)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine
CID 139537124
6-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine
CID 139537034
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 154599008
6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 155409166
6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinazolin-7-ol
CID 136607577
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
[(5R,6S)-6-fluoro-5-[[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 167369451

Frequently Asked Questions

What is the IUPAC name of CID 166586325?
The IUPAC name of CID 166586325 (CID 166586325) is not available.
What is the SMILES notation for CID 166586325?
The canonical SMILES for CID 166586325 is COCOc1cc(C)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3[B]C=O)nn1.
What is the InChIKey of CID 166586325?
The InChIKey is HDRASJUEKSVYLN-OIPYLKGRSA-N. The full InChI is InChI=1S/C24H32BN4O3/c1-17-6-7-19(21(12-17)32-16-31-5)20-8-9-22(27-26-20)28(4)18-13-23(2)10-11-24(3,14-18)29(23)25-15-30/h6-9,12,15,18H,10-11,13-14,16H2,1-5H3/t18?,23-,24+.
What are the key properties of CID 166586325?
CID 166586325 has a molecular weight of 435.36 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166586325 is sourced from PubChem (CID 166586325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).