5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

C25H29N5O — CID 91481088

IUPAC5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCOC1CCN(CCC=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIInChI=1S/C25H29N5O/c1-18-22-8-11-28-24(22)7-6-23(18)29-25-19(16-27-17-20(25)15-26)5-3-4-12-30-13-9-21(31-2)10-14-30/h3,5-8,11,16-17,21,28H,4,9-10,12-14H2,1-2H3,(H,27,29)
InChIKeyJMRDOCPDIXFWLY-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.00
Rot. Bonds7

About 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 91481088) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID91481088
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCOC1CCN(CCC=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIInChI=1S/C25H29N5O/c1-18-22-8-11-28-24(22)7-6-23(18)29-25-19(16-27-17-20(25)15-26)5-3-4-12-30-13-9-21(31-2)10-14-30/h3,5-8,11,16-17,21,28H,4,9-10,12-14H2,1-2H3,(H,27,29)
InChIKeyJMRDOCPDIXFWLY-UHFFFAOYSA-N
XLogP5.00
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 91481088) is 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is COC1CCN(CCC=Cc2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1.
What is the InChIKey of 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is JMRDOCPDIXFWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-18-22-8-11-28-24(22)7-6-23(18)29-25-19(16-27-17-20(25)15-26)5-3-4-12-30-13-9-21(31-2)10-14-30/h3,5-8,11,16-17,21,28H,4,9-10,12-14H2,1-2H3,(H,27,29).
What are the key properties of 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 91481088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).