6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile

C27H34N4O2S — CID 123352389

IUPAC6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(SCCc2c[nH]c3ccccc23)nc(N2CC(C)OC(C)C2)c1CO
InChIInChI=1S/C27H34N4O2S/c1-17(2)11-22-23(12-28)27(34-10-9-20-13-29-25-8-6-5-7-21(20)25)30-26(24(22)16-32)31-14-18(3)33-19(4)15-31/h5-8,13,17-19,29,32H,9-11,14-16H2,1-4H3
InChIKeyNCOZBPFQKPVXKD-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.07
Rot. Bonds8

About 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile

6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile (PubChem CID 123352389) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile
PubChem CID123352389
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(SCCc2c[nH]c3ccccc23)nc(N2CC(C)OC(C)C2)c1CO
InChIInChI=1S/C27H34N4O2S/c1-17(2)11-22-23(12-28)27(34-10-9-20-13-29-25-8-6-5-7-21(20)25)30-26(24(22)16-32)31-14-18(3)33-19(4)15-31/h5-8,13,17-19,29,32H,9-11,14-16H2,1-4H3
InChIKeyNCOZBPFQKPVXKD-UHFFFAOYSA-N
XLogP5.07
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile (CID 123352389) is 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile is CC(C)Cc1c(C#N)c(SCCc2c[nH]c3ccccc23)nc(N2CC(C)OC(C)C2)c1CO.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile?
The InChIKey is NCOZBPFQKPVXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-17(2)11-22-23(12-28)27(34-10-9-20-13-29-25-8-6-5-7-21(20)25)30-26(24(22)16-32)31-14-18(3)33-19(4)15-31/h5-8,13,17-19,29,32H,9-11,14-16H2,1-4H3.
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile?
6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile has a molecular weight of 478.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-2-[2-(1H-indol-3-yl)ethylsulfanyl]-4-(2-methylpropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 123352389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).