2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride

C21H32BCl2N3O4 — CID 66833338

IUPAC2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C21H30BN3O4.2ClH/c23-21(20(26)27,10-1-2-11-22(28)29)18-8-13-25(14-9-18)15-17-6-3-5-16-7-4-12-24-19(16)17;;/h3-7,12,18,28-29H,1-2,8-11,13-15,23H2,(H,26,27);2*1H
InChIKeyGNKXFHQPTMLLSX-UHFFFAOYSA-N
MW472.22 g/mol
LogP2.72
Rot. Bonds9

About 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride (PubChem CID 66833338) has the molecular formula C21H32BCl2N3O4 and a molecular weight of 472.22 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
PubChem CID66833338
Molecular FormulaC21H32BCl2N3O4
Molecular Weight472.22 g/mol
Exact Mass471.19
IUPAC Name2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C21H30BN3O4.2ClH/c23-21(20(26)27,10-1-2-11-22(28)29)18-8-13-25(14-9-18)15-17-6-3-5-16-7-4-12-24-19(16)17;;/h3-7,12,18,28-29H,1-2,8-11,13-15,23H2,(H,26,27);2*1H
InChIKeyGNKXFHQPTMLLSX-UHFFFAOYSA-N
XLogP2.72
TPSA119.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.22
LogP ≤ 52.72
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-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride with MolForge

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Related Compounds

2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
CID 66833657
1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031197
1-(quinolin-8-ylmethyl)piperidine-4-carbaldehyde
CID 62654466
N'-hydroxy-1-(quinolin-8-ylmethyl)piperidine-4-carboximidamide
CID 77038510
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
1-(quinolin-8-ylmethyl)piperidine-3-carboxylic acid
CID 43440675
4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
CID 56760267
2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid
CID 162700305
8-[(5-methyl-1,4-diazepan-1-yl)methyl]quinoline
CID 81423173
1-[1-(quinolin-8-ylmethyl)piperidin-3-yl]ethanone
CID 63845455
N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide
CID 25455158
2-phenyl-1-[3-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 55616121

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride (CID 66833338) is 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride is Cl.Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2cccc3cccnc23)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
The InChIKey is GNKXFHQPTMLLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O4.2ClH/c23-21(20(26)27,10-1-2-11-22(28)29)18-8-13-25(14-9-18)15-17-6-3-5-16-7-4-12-24-19(16)17;;/h3-7,12,18,28-29H,1-2,8-11,13-15,23H2,(H,26,27);2*1H.
What are the key properties of 2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride has a molecular weight of 472.22 g/mol, XLogP of 2.72, 9 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-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 66833338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).