2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile

C26H22N4 — CID 87550659

IUPAC2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile
SMILESCc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1
InChIInChI=1S/C26H22N4/c1-20-7-5-11-25(29-20)12-6-8-21-13-15-30(16-14-21)26-23(18-27)17-24(19-28-26)22-9-3-2-4-10-22/h2-5,7-11,17,19H,13-16H2,1H3
InChIKeyRLYBUNYSHBYSGB-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.90
Rot. Bonds2

About 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile

2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile (PubChem CID 87550659) has the molecular formula C26H22N4 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile
PubChem CID87550659
Molecular FormulaC26H22N4
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile
SMILESCc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1
InChIInChI=1S/C26H22N4/c1-20-7-5-11-25(29-20)12-6-8-21-13-15-30(16-14-21)26-23(18-27)17-24(19-28-26)22-9-3-2-4-10-22/h2-5,7-11,17,19H,13-16H2,1H3
InChIKeyRLYBUNYSHBYSGB-UHFFFAOYSA-N
XLogP4.90
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile (CID 87550659) is 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile is Cc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile?
The InChIKey is RLYBUNYSHBYSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4/c1-20-7-5-11-25(29-20)12-6-8-21-13-15-30(16-14-21)26-23(18-27)17-24(19-28-26)22-9-3-2-4-10-22/h2-5,7-11,17,19H,13-16H2,1H3.
What are the key properties of 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile?
2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 87550659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).