2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride

C14H27BCl2N4O5 — CID 66832860

IUPAC2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O
InChIInChI=1S/C14H25BN4O5.2ClH/c16-14(13(21)22,4-1-2-6-15(23)24)5-8-19-7-3-11-10(9-19)12(20)18-17-11;;/h23-24H,1-9,16H2,(H,21,22)(H2,17,18,20);2*1H
InChIKeyHJYPLYRVNQEOON-UHFFFAOYSA-N
MW413.11 g/mol
LogP-0.28
Rot. Bonds9

About 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride (PubChem CID 66832860) has the molecular formula C14H27BCl2N4O5 and a molecular weight of 413.11 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
PubChem CID66832860
Molecular FormulaC14H27BCl2N4O5
Molecular Weight413.11 g/mol
Exact Mass412.15
IUPAC Name2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O
InChIInChI=1S/C14H25BN4O5.2ClH/c16-14(13(21)22,4-1-2-6-15(23)24)5-8-19-7-3-11-10(9-19)12(20)18-17-11;;/h23-24H,1-9,16H2,(H,21,22)(H2,17,18,20);2*1H
InChIKeyHJYPLYRVNQEOON-UHFFFAOYSA-N
XLogP-0.28
TPSA155.67 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.11
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride (CID 66832860) is 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride is Cl.Cl.NC(CCCCB(O)O)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
The InChIKey is HJYPLYRVNQEOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN4O5.2ClH/c16-14(13(21)22,4-1-2-6-15(23)24)5-8-19-7-3-11-10(9-19)12(20)18-17-11;;/h23-24H,1-9,16H2,(H,21,22)(H2,17,18,20);2*1H.
What are the key properties of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride has a molecular weight of 413.11 g/mol, XLogP of -0.28, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 66832860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).