ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid

C23H44B2N6O2 — CID 159186761

IUPACethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC[C@@H](Cn2ccnc2)C1.CB(O)N1CCC[C@@H](Cn2cnc(C)c2)C1.CC
InChIInChI=1S/C11H20BN3O.C10H18BN3O.C2H6/c1-10-6-14(9-13-10)7-11-4-3-5-15(8-11)12(2)16;1-11(15)14-5-2-3-10(8-14)7-13-6-4-12-9-13;1-2/h6,9,11,16H,3-5,7-8H2,1-2H3;4,6,9-10,15H,2-3,5,7-8H2,1H3;1-2H3/t11-;10-;/m00./s1
InChIKeyKNOXMIFSQRVMFC-KTMNSOIXSA-N
MW458.27 g/mol
LogP2.75
Rot. Bonds6

About ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid

ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid (PubChem CID 159186761) has the molecular formula C23H44B2N6O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Nameethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid
PubChem CID159186761
Molecular FormulaC23H44B2N6O2
Molecular Weight458.27 g/mol
Exact Mass458.37
IUPAC Nameethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC[C@@H](Cn2ccnc2)C1.CB(O)N1CCC[C@@H](Cn2cnc(C)c2)C1.CC
InChIInChI=1S/C11H20BN3O.C10H18BN3O.C2H6/c1-10-6-14(9-13-10)7-11-4-3-5-15(8-11)12(2)16;1-11(15)14-5-2-3-10(8-14)7-13-6-4-12-9-13;1-2/h6,9,11,16H,3-5,7-8H2,1-2H3;4,6,9-10,15H,2-3,5,7-8H2,1H3;1-2H3/t11-;10-;/m00./s1
InChIKeyKNOXMIFSQRVMFC-KTMNSOIXSA-N
XLogP2.75
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid?
The IUPAC name of ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid (CID 159186761) is ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid.
What is the SMILES notation for ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid?
The canonical SMILES for ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid is CB(O)N1CCC[C@@H](Cn2ccnc2)C1.CB(O)N1CCC[C@@H](Cn2cnc(C)c2)C1.CC.
What is the InChIKey of ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid?
The InChIKey is KNOXMIFSQRVMFC-KTMNSOIXSA-N. The full InChI is InChI=1S/C11H20BN3O.C10H18BN3O.C2H6/c1-10-6-14(9-13-10)7-11-4-3-5-15(8-11)12(2)16;1-11(15)14-5-2-3-10(8-14)7-13-6-4-12-9-13;1-2/h6,9,11,16H,3-5,7-8H2,1-2H3;4,6,9-10,15H,2-3,5,7-8H2,1H3;1-2H3/t11-;10-;/m00./s1.
What are the key properties of ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid?
ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid has a molecular weight of 458.27 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-methylborinic acid;methyl-[(3R)-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]borinic acid is sourced from PubChem (CID 159186761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).