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

C29H29N5 — CID 143967802

IUPAC3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCN(C)c1cccc(N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C29H29N5/c1-33(2)26-7-4-8-27(18-26)34-13-10-25(11-14-34)32-29-17-24(16-23-9-12-31-20-28(23)29)22-6-3-5-21(15-22)19-30/h3-9,12,15-18,20,25,32H,10-11,13-14H2,1-2H3
InChIKeyJWYLTLAMFJTRBC-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.92
Rot. Bonds5

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

3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 143967802) has the molecular formula C29H29N5 and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID143967802
Molecular FormulaC29H29N5
Molecular Weight447.59 g/mol
Exact Mass447.24
IUPAC Name3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCN(C)c1cccc(N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C29H29N5/c1-33(2)26-7-4-8-27(18-26)34-13-10-25(11-14-34)32-29-17-24(16-23-9-12-31-20-28(23)29)22-6-3-5-21(15-22)19-30/h3-9,12,15-18,20,25,32H,10-11,13-14H2,1-2H3
InChIKeyJWYLTLAMFJTRBC-UHFFFAOYSA-N
XLogP5.92
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.92
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-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 143967802) is 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CN(C)c1cccc(N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.
What is the InChIKey of 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is JWYLTLAMFJTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5/c1-33(2)26-7-4-8-27(18-26)34-13-10-25(11-14-34)32-29-17-24(16-23-9-12-31-20-28(23)29)22-6-3-5-21(15-22)19-30/h3-9,12,15-18,20,25,32H,10-11,13-14H2,1-2H3.
What are the key properties of 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 447.59 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 143967802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).