3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C29H23N5O — CID 59534932

IUPAC3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C29H23N5O/c30-17-20-3-1-5-22(13-20)25-15-23-7-10-32-19-27(23)28(16-25)33-26-8-11-34(12-9-26)29(35)24-6-2-4-21(14-24)18-31/h1-7,10,13-16,19,26,33H,8-9,11-12H2
InChIKeyHZYICBPNPYZORL-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.36
Rot. Bonds4

About 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534932) has the molecular formula C29H23N5O and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59534932
Molecular FormulaC29H23N5O
Molecular Weight457.54 g/mol
Exact Mass457.19
IUPAC Name3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C29H23N5O/c30-17-20-3-1-5-22(13-20)25-15-23-7-10-32-19-27(23)28(16-25)33-26-8-11-34(12-9-26)29(35)24-6-2-4-21(14-24)18-31/h1-7,10,13-16,19,26,33H,8-9,11-12H2
InChIKeyHZYICBPNPYZORL-UHFFFAOYSA-N
XLogP5.36
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59534932) is 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.
What is the InChIKey of 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is HZYICBPNPYZORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O/c30-17-20-3-1-5-22(13-20)25-15-23-7-10-32-19-27(23)28(16-25)33-26-8-11-34(12-9-26)29(35)24-6-2-4-21(14-24)18-31/h1-7,10,13-16,19,26,33H,8-9,11-12H2.
What are the key properties of 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 457.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).