2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile

C26H23N5 — CID 91194952

IUPAC2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2nccc(Nc3ccc(N4CCNCC4)cc3)c2c1
InChIInChI=1S/C26H23N5/c27-18-20-3-1-2-4-23(20)19-5-10-25-24(17-19)26(11-12-29-25)30-21-6-8-22(9-7-21)31-15-13-28-14-16-31/h1-12,17,28H,13-16H2,(H,29,30)
InChIKeyZOXAXHYOVZMPHQ-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.93
Rot. Bonds4

About 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile

2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile (PubChem CID 91194952) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
PubChem CID91194952
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2nccc(Nc3ccc(N4CCNCC4)cc3)c2c1
InChIInChI=1S/C26H23N5/c27-18-20-3-1-2-4-23(20)19-5-10-25-24(17-19)26(11-12-29-25)30-21-6-8-22(9-7-21)31-15-13-28-14-16-31/h1-12,17,28H,13-16H2,(H,29,30)
InChIKeyZOXAXHYOVZMPHQ-UHFFFAOYSA-N
XLogP4.93
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
The IUPAC name of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile (CID 91194952) is 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile is N#Cc1ccccc1-c1ccc2nccc(Nc3ccc(N4CCNCC4)cc3)c2c1.
What is the InChIKey of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
The InChIKey is ZOXAXHYOVZMPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5/c27-18-20-3-1-2-4-23(20)19-5-10-25-24(17-19)26(11-12-29-25)30-21-6-8-22(9-7-21)31-15-13-28-14-16-31/h1-12,17,28H,13-16H2,(H,29,30).
What are the key properties of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile has a molecular weight of 405.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 91194952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).