6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile

C24H28N4O3 — CID 89442833

IUPAC6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile
SMILESCc1c([C@H](O)CN2CCC(CN(C)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H28N4O3/c1-16-19(4-5-20-21(16)15-31-24(20)30)22(29)14-28-9-7-17(8-10-28)13-27(2)23-6-3-18(11-25)12-26-23/h3-6,12,17,22,29H,7-10,13-15H2,1-2H3/t22-/m1/s1
InChIKeyGUTYWSZNQYHTNL-JOCHJYFZSA-N
MW420.51 g/mol
LogP2.81
Rot. Bonds6

About 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile

6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile (PubChem CID 89442833) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile
PubChem CID89442833
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile
SMILESCc1c([C@H](O)CN2CCC(CN(C)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H28N4O3/c1-16-19(4-5-20-21(16)15-31-24(20)30)22(29)14-28-9-7-17(8-10-28)13-27(2)23-6-3-18(11-25)12-26-23/h3-6,12,17,22,29H,7-10,13-15H2,1-2H3/t22-/m1/s1
InChIKeyGUTYWSZNQYHTNL-JOCHJYFZSA-N
XLogP2.81
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile (CID 89442833) is 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile is Cc1c([C@H](O)CN2CCC(CN(C)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile?
The InChIKey is GUTYWSZNQYHTNL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-19(4-5-20-21(16)15-31-24(20)30)22(29)14-28-9-7-17(8-10-28)13-27(2)23-6-3-18(11-25)12-26-23/h3-6,12,17,22,29H,7-10,13-15H2,1-2H3/t22-/m1/s1.
What are the key properties of 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile?
6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 89442833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).