6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

C26H23N5 — CID 25066322

IUPAC6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
InChIKeyGYIIAGMRYYSGSS-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.42
Rot. Bonds4

About 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 25066322) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID25066322
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
InChIKeyGYIIAGMRYYSGSS-UHFFFAOYSA-N
XLogP4.42
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 25066322) is 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GYIIAGMRYYSGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2.
What are the key properties of 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-benzylisoquinolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 25066322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).