(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine

C45H49BBrClN4O4 — CID 158815270

IUPAC(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine
SMILESBrc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1.C.OB(O)c1ccccc1Cl.c1ccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIInChI=1S/C22H22N2O.C16H17BrN2O.C6H6BClO2.CH4/c1-3-7-19(8-4-1)21-12-11-18(15-23-21)16-24-13-14-25-22(17-24)20-9-5-2-6-10-20;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;8-6-4-2-1-3-5(6)7(9)10;/h1-12,15,22H,13-14,16-17H2;1-7,10,15H,8-9,11-12H2;1-4,9-10H;1H4/t22-;15-;;/m11../s1
InChIKeyIVEOAJGIMZVZAI-DQVIFZAISA-N
MW836.08 g/mol
LogP8.40
Rot. Bonds8

About (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine

(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine (PubChem CID 158815270) has the molecular formula C45H49BBrClN4O4 and a molecular weight of 836.08 g/mol. Its IUPAC name is (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine.

Molecular Properties

Compound Name(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine
PubChem CID158815270
Molecular FormulaC45H49BBrClN4O4
Molecular Weight836.08 g/mol
Exact Mass834.27
IUPAC Name(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine
SMILESBrc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1.C.OB(O)c1ccccc1Cl.c1ccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1
InChIInChI=1S/C22H22N2O.C16H17BrN2O.C6H6BClO2.CH4/c1-3-7-19(8-4-1)21-12-11-18(15-23-21)16-24-13-14-25-22(17-24)20-9-5-2-6-10-20;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;8-6-4-2-1-3-5(6)7(9)10;/h1-12,15,22H,13-14,16-17H2;1-7,10,15H,8-9,11-12H2;1-4,9-10H;1H4/t22-;15-;;/m11../s1
InChIKeyIVEOAJGIMZVZAI-DQVIFZAISA-N
XLogP8.40
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine 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-[(6-Bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
CID 157301791
4-[(6-Bromopyridin-3-yl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 159566147
2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 66761497
2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 68902170
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 69167094
2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 70977131
2-benzhydryloxy-N,N-dimethylethanamine;1-(2-benzhydryloxyethyl)-4-methylpiperidine;bis(4-benzhydryloxy-1-methylpiperidine);2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 157659693
(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2S)-4-[[6-(3-chlorophenyl)-3-pyridinyl]methyl]-2-phenylmorpholine;(2,3-dichlorophenyl)boronic acid;methane
CID 158834518
2-benzhydryloxy-N,N-dimethylethanamine;4-benzhydryloxy-1-methylpiperidine;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;methane;hydrochloride
CID 159426604
4-[(4-Bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine
CID 159863641
5-Bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline
CID 160661831
5-Bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;4-morpholin-4-ylaniline
CID 160770388

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine?
The IUPAC name of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine (CID 158815270) is (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine.
What is the SMILES notation for (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine?
The canonical SMILES for (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine is Brc1ccc(CN2CCO[C@@H](c3ccccc3)C2)cn1.C.OB(O)c1ccccc1Cl.c1ccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)cc1.
What is the InChIKey of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine?
The InChIKey is IVEOAJGIMZVZAI-DQVIFZAISA-N. The full InChI is InChI=1S/C22H22N2O.C16H17BrN2O.C6H6BClO2.CH4/c1-3-7-19(8-4-1)21-12-11-18(15-23-21)16-24-13-14-25-22(17-24)20-9-5-2-6-10-20;17-16-7-6-13(10-18-16)11-19-8-9-20-15(12-19)14-4-2-1-3-5-14;8-6-4-2-1-3-5(6)7(9)10;/h1-12,15,22H,13-14,16-17H2;1-7,10,15H,8-9,11-12H2;1-4,9-10H;1H4/t22-;15-;;/m11../s1.
What are the key properties of (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine?
(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine has a molecular weight of 836.08 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine is sourced from PubChem (CID 158815270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).