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

C25H30N4O5 — CID 122188566

IUPAC6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-2-methylpyridine-3-carbonitrile
SMILESCOc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)nc(C)c1C#N
InChIInChI=1S/C25H30N4O5/c1-15-17(4-5-18-20(15)14-34-25(18)32)22(30)12-28-6-8-29(9-7-28)13-23(31)21-10-24(33-3)19(11-26)16(2)27-21/h4-5,10,22-23,30-31H,6-9,12-14H2,1-3H3/t22-,23?/m0/s1
InChIKeySJKMQTMFLAKEIX-NQCNTLBGSA-N
MW466.54 g/mol
LogP1.63
Rot. Bonds7

About 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-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]-4-methoxy-2-methylpyridine-3-carbonitrile (PubChem CID 122188566) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 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]-4-methoxy-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]-4-methoxy-2-methylpyridine-3-carbonitrile
PubChem CID122188566
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-2-methylpyridine-3-carbonitrile
SMILESCOc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)nc(C)c1C#N
InChIInChI=1S/C25H30N4O5/c1-15-17(4-5-18-20(15)14-34-25(18)32)22(30)12-28-6-8-29(9-7-28)13-23(31)21-10-24(33-3)19(11-26)16(2)27-21/h4-5,10,22-23,30-31H,6-9,12-14H2,1-3H3/t22-,23?/m0/s1
InChIKeySJKMQTMFLAKEIX-NQCNTLBGSA-N
XLogP1.63
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-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]-4-methoxy-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]-4-methoxy-2-methylpyridine-3-carbonitrile (CID 122188566) is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxy-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]-4-methoxy-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]-4-methoxy-2-methylpyridine-3-carbonitrile is COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)nc(C)c1C#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]-4-methoxy-2-methylpyridine-3-carbonitrile?
The InChIKey is SJKMQTMFLAKEIX-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-15-17(4-5-18-20(15)14-34-25(18)32)22(30)12-28-6-8-29(9-7-28)13-23(31)21-10-24(33-3)19(11-26)16(2)27-21/h4-5,10,22-23,30-31H,6-9,12-14H2,1-3H3/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]-4-methoxy-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]-4-methoxy-2-methylpyridine-3-carbonitrile has a molecular weight of 466.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-methoxy-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 122188566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).