sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine

C42H46FN6NaO4 — CID 158134934

IUPACsodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine
SMILESCOc1ccc(COc2ccc(CN[C@H](C)c3ccccc3)cn2)cn1.C[C@@H](NCc1ccc(OCc2ccc(F)nc2)nc1)c1ccccc1.C[O-].[Na+]
InChIInChI=1S/C21H23N3O2.C20H20FN3O.CH3O.Na/c1-16(19-6-4-3-5-7-19)22-12-17-8-11-21(24-13-17)26-15-18-9-10-20(25-2)23-14-18;1-15(18-5-3-2-4-6-18)22-11-16-8-10-20(24-12-16)25-14-17-7-9-19(21)23-13-17;1-2;/h3-11,13-14,16,22H,12,15H2,1-2H3;2-10,12-13,15,22H,11,14H2,1H3;1H3;/q;;-1;+1/t16-;15-;;/m11../s1
InChIKeyFTFSKBSTROZTTC-DFOSAWOKSA-N
MW740.86 g/mol
LogP3.94
Rot. Bonds15

About sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine

sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine (PubChem CID 158134934) has the molecular formula C42H46FN6NaO4 and a molecular weight of 740.86 g/mol. Its IUPAC name is sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Namesodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine
PubChem CID158134934
Molecular FormulaC42H46FN6NaO4
Molecular Weight740.86 g/mol
Exact Mass740.35
IUPAC Namesodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine
SMILESCOc1ccc(COc2ccc(CN[C@H](C)c3ccccc3)cn2)cn1.C[C@@H](NCc1ccc(OCc2ccc(F)nc2)nc1)c1ccccc1.C[O-].[Na+]
InChIInChI=1S/C21H23N3O2.C20H20FN3O.CH3O.Na/c1-16(19-6-4-3-5-7-19)22-12-17-8-11-21(24-13-17)26-15-18-9-10-20(25-2)23-14-18;1-15(18-5-3-2-4-6-18)22-11-16-8-10-20(24-12-16)25-14-17-7-9-19(21)23-13-17;1-2;/h3-11,13-14,16,22H,12,15H2,1-2H3;2-10,12-13,15,22H,11,14H2,1H3;1H3;/q;;-1;+1/t16-;15-;;/m11../s1
InChIKeyFTFSKBSTROZTTC-DFOSAWOKSA-N
XLogP3.94
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.86
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine 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

(1R)-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylethanamine
CID 28712228
(1S)-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylethanamine
CID 28712225
(1S)-N-[(6-methoxy-3-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 28712310
1-(4-iodophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 43770459
(1R)-1-(3-methoxyphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 28712390
1-(4-fluoro-3-methoxyphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 82991116
N-[(6-methoxy-3-pyridinyl)methyl]-1-pyridin-2-ylethanamine
CID 43206290
3-[(6-methoxy-3-pyridinyl)methylamino]-3-phenylpropanenitrile
CID 62989925
1-cyclopropyl-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylmethanamine
CID 61311987
N-[(6-methoxy-3-pyridinyl)methyl]-1-thiophen-2-ylethanamine
CID 43206293
(1R)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 7582626
1,2,2-trifluoro-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 175358714

Frequently Asked Questions

What is the IUPAC name of sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine?
The IUPAC name of sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine (CID 158134934) is sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine.
What is the SMILES notation for sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine?
The canonical SMILES for sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine is COc1ccc(COc2ccc(CN[C@H](C)c3ccccc3)cn2)cn1.C[C@@H](NCc1ccc(OCc2ccc(F)nc2)nc1)c1ccccc1.C[O-].[Na+].
What is the InChIKey of sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine?
The InChIKey is FTFSKBSTROZTTC-DFOSAWOKSA-N. The full InChI is InChI=1S/C21H23N3O2.C20H20FN3O.CH3O.Na/c1-16(19-6-4-3-5-7-19)22-12-17-8-11-21(24-13-17)26-15-18-9-10-20(25-2)23-14-18;1-15(18-5-3-2-4-6-18)22-11-16-8-10-20(24-12-16)25-14-17-7-9-19(21)23-13-17;1-2;/h3-11,13-14,16,22H,12,15H2,1-2H3;2-10,12-13,15,22H,11,14H2,1H3;1H3;/q;;-1;+1/t16-;15-;;/m11../s1.
What are the key properties of sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine?
sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine has a molecular weight of 740.86 g/mol, XLogP of 3.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1R)-N-[[6-[(6-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine;methanolate;(1R)-N-[[6-[(6-methoxy-3-pyridinyl)methoxy]-3-pyridinyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 158134934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).