5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

C19H21BrN4O2 — CID 170287292

IUPAC5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ccc(Br)nc3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C19H21BrN4O2/c1-11-13(3-4-14-15(11)10-26-19(14)25)16-8-24(9-18(21)23-16)7-12-2-5-17(20)22-6-12/h2-6,16,18,23H,7-10,21H2,1H3/t16-,18+/m0/s1
InChIKeyMAYRBPFORONHKI-FUHWJXTLSA-N
MW417.31 g/mol
LogP2.25
Rot. Bonds3

About 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 170287292) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID170287292
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ccc(Br)nc3)C[C@H](N)N2)ccc2c1COC2=O
InChIInChI=1S/C19H21BrN4O2/c1-11-13(3-4-14-15(11)10-26-19(14)25)16-8-24(9-18(21)23-16)7-12-2-5-17(20)22-6-12/h2-6,16,18,23H,7-10,21H2,1H3/t16-,18+/m0/s1
InChIKeyMAYRBPFORONHKI-FUHWJXTLSA-N
XLogP2.25
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 170287292) is 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3ccc(Br)nc3)C[C@H](N)N2)ccc2c1COC2=O.
What is the InChIKey of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MAYRBPFORONHKI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-11-13(3-4-14-15(11)10-26-19(14)25)16-8-24(9-18(21)23-16)7-12-2-5-17(20)22-6-12/h2-6,16,18,23H,7-10,21H2,1H3/t16-,18+/m0/s1.
What are the key properties of 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 417.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 170287292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).