benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride

C29H38Cl2N4O6 — CID 70101463

IUPACbenzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride
SMILESCOc1ccc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)cn1.COc1ccc(OC[C@@H]2CCN2C)cn1.Cl.Cl
InChIInChI=1S/C18H20N2O4.C11H16N2O2.2ClH/c1-22-17-8-7-16(11-19-17)23-13-15-9-10-20(15)18(21)24-12-14-5-3-2-4-6-14;1-13-6-5-9(13)8-15-10-3-4-11(14-2)12-7-10;;/h2-8,11,15H,9-10,12-13H2,1H3;3-4,7,9H,5-6,8H2,1-2H3;2*1H/t15-;9-;;/m00../s1
InChIKeyZHEXCJSQRALSHI-QTAZYKHPSA-N
MW609.55 g/mol
LogP4.90
Rot. Bonds10

About benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride

benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride (PubChem CID 70101463) has the molecular formula C29H38Cl2N4O6 and a molecular weight of 609.55 g/mol. Its IUPAC name is benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride
PubChem CID70101463
Molecular FormulaC29H38Cl2N4O6
Molecular Weight609.55 g/mol
Exact Mass608.22
IUPAC Namebenzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride
SMILESCOc1ccc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)cn1.COc1ccc(OC[C@@H]2CCN2C)cn1.Cl.Cl
InChIInChI=1S/C18H20N2O4.C11H16N2O2.2ClH/c1-22-17-8-7-16(11-19-17)23-13-15-9-10-20(15)18(21)24-12-14-5-3-2-4-6-14;1-13-6-5-9(13)8-15-10-3-4-11(14-2)12-7-10;;/h2-8,11,15H,9-10,12-13H2,1H3;3-4,7,9H,5-6,8H2,1-2H3;2*1H/t15-;9-;;/m00../s1
InChIKeyZHEXCJSQRALSHI-QTAZYKHPSA-N
XLogP4.90
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride with MolForge

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Related Compounds

benzyl (2R)-2-[[6-(acetyloxymethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 54470383
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CID 147274685
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]pyrrolidine-1-carboxylate
CID 168825823
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
CID 10592285
benzyl (5R)-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 166067676
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride?
The IUPAC name of benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride (CID 70101463) is benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride.
What is the SMILES notation for benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride?
The canonical SMILES for benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride is COc1ccc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)cn1.COc1ccc(OC[C@@H]2CCN2C)cn1.Cl.Cl.
What is the InChIKey of benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride?
The InChIKey is ZHEXCJSQRALSHI-QTAZYKHPSA-N. The full InChI is InChI=1S/C18H20N2O4.C11H16N2O2.2ClH/c1-22-17-8-7-16(11-19-17)23-13-15-9-10-20(15)18(21)24-12-14-5-3-2-4-6-14;1-13-6-5-9(13)8-15-10-3-4-11(14-2)12-7-10;;/h2-8,11,15H,9-10,12-13H2,1H3;3-4,7,9H,5-6,8H2,1-2H3;2*1H/t15-;9-;;/m00../s1.
What are the key properties of benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride?
benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride has a molecular weight of 609.55 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(6-methoxy-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;2-methoxy-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine;dihydrochloride is sourced from PubChem (CID 70101463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).