(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride

C24H26Cl2N4O — CID 70107730

IUPAC(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride
SMILESCl.Cl.c1ccc([C@H]2NCCC[C@H]2NCc2cc(-c3cnccn3)cc3ccoc23)cc1
InChIInChI=1S/C24H24N4O.2ClH/c1-2-5-17(6-3-1)23-21(7-4-9-27-23)28-15-20-14-19(22-16-25-10-11-26-22)13-18-8-12-29-24(18)20;;/h1-3,5-6,8,10-14,16,21,23,27-28H,4,7,9,15H2;2*1H/t21-,23-;;/m1../s1
InChIKeyLQYJICUOHCGEPW-GBUPLUEPSA-N
MW457.41 g/mol
LogP5.32
Rot. Bonds5

About (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride

(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride (PubChem CID 70107730) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride
PubChem CID70107730
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC Name(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride
SMILESCl.Cl.c1ccc([C@H]2NCCC[C@H]2NCc2cc(-c3cnccn3)cc3ccoc23)cc1
InChIInChI=1S/C24H24N4O.2ClH/c1-2-5-17(6-3-1)23-21(7-4-9-27-23)28-15-20-14-19(22-16-25-10-11-26-22)13-18-8-12-29-24(18)20;;/h1-3,5-6,8,10-14,16,21,23,27-28H,4,7,9,15H2;2*1H/t21-,23-;;/m1../s1
InChIKeyLQYJICUOHCGEPW-GBUPLUEPSA-N
XLogP5.32
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride?
The IUPAC name of (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride (CID 70107730) is (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride?
The canonical SMILES for (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride is Cl.Cl.c1ccc([C@H]2NCCC[C@H]2NCc2cc(-c3cnccn3)cc3ccoc23)cc1.
What is the InChIKey of (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride?
The InChIKey is LQYJICUOHCGEPW-GBUPLUEPSA-N. The full InChI is InChI=1S/C24H24N4O.2ClH/c1-2-5-17(6-3-1)23-21(7-4-9-27-23)28-15-20-14-19(22-16-25-10-11-26-22)13-18-8-12-29-24(18)20;;/h1-3,5-6,8,10-14,16,21,23,27-28H,4,7,9,15H2;2*1H/t21-,23-;;/m1../s1.
What are the key properties of (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride?
(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride has a molecular weight of 457.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride is sourced from PubChem (CID 70107730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).