2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride

C25H37BCl2N2O5 — CID 66833657

IUPAC2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCOc1cccc(-c2ccccc2CN2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)c1.Cl.Cl
InChIInChI=1S/C25H35BN2O5.2ClH/c1-33-22-9-6-8-19(17-22)23-10-3-2-7-20(23)18-28-15-11-21(12-16-28)25(27,24(29)30)13-4-5-14-26(31)32;;/h2-3,6-10,17,21,31-32H,4-5,11-16,18,27H2,1H3,(H,29,30);2*1H
InChIKeyRIQIEKKOAHUJSF-UHFFFAOYSA-N
MW527.30 g/mol
LogP3.84
Rot. Bonds11

About 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride (PubChem CID 66833657) has the molecular formula C25H37BCl2N2O5 and a molecular weight of 527.30 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
PubChem CID66833657
Molecular FormulaC25H37BCl2N2O5
Molecular Weight527.30 g/mol
Exact Mass526.22
IUPAC Name2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCOc1cccc(-c2ccccc2CN2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)c1.Cl.Cl
InChIInChI=1S/C25H35BN2O5.2ClH/c1-33-22-9-6-8-19(17-22)23-10-3-2-7-20(23)18-28-15-11-21(12-16-28)25(27,24(29)30)13-4-5-14-26(31)32;;/h2-3,6-10,17,21,31-32H,4-5,11-16,18,27H2,1H3,(H,29,30);2*1H
InChIKeyRIQIEKKOAHUJSF-UHFFFAOYSA-N
XLogP3.84
TPSA116.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.30
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride with MolForge

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Related Compounds

2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 66833338
1-[[2-(3-methoxyphenyl)phenyl]methyl]piperazine
CID 91111204
2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 66833018
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
CID 46850231
5-hydroxy-1-[[2-(3-methoxyphenyl)phenyl]methyl]-4-oxopyridine-3-carboxylic acid
CID 58067690
2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
CID 78109867
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
[2-(3-methoxyphenyl)phenyl]methyl propanoate
CID 57074260
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235
[5-amino-7-[4-(4-methoxyphenyl)piperidin-1-yl]-5-methylheptyl]boronic acid
CID 145219519
N,N-diethyl-1-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperidine-4-carboxamide
CID 42473482

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride (CID 66833657) is 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride is COc1cccc(-c2ccccc2CN2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)c1.Cl.Cl.
What is the InChIKey of 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
The InChIKey is RIQIEKKOAHUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN2O5.2ClH/c1-33-22-9-6-8-19(17-22)23-10-3-2-7-20(23)18-28-15-11-21(12-16-28)25(27,24(29)30)13-4-5-14-26(31)32;;/h2-3,6-10,17,21,31-32H,4-5,11-16,18,27H2,1H3,(H,29,30);2*1H.
What are the key properties of 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride has a molecular weight of 527.30 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 66833657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).