6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile

C24H28N4O4 — CID 59568650

IUPAC6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIInChI=1S/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/m0/s1
InChIKeyXMDRMFODQNHFJV-NQCNTLBGSA-N
MW436.51 g/mol
LogP1.63
Rot. Bonds6

About 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile

6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile (PubChem CID 59568650) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile
PubChem CID59568650
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIInChI=1S/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/m0/s1
InChIKeyXMDRMFODQNHFJV-NQCNTLBGSA-N
XLogP1.63
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile (CID 59568650) is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile is Cc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N.
What is the InChIKey of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile?
The InChIKey is XMDRMFODQNHFJV-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/m0/s1.
What are the key properties of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile?
6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 59568650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).