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

C25H27N5 — CID 67402215

IUPAC3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(CC4CNC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C25H27N5/c26-13-18-2-1-3-20(10-18)22-11-21-4-7-27-16-24(21)25(12-22)29-23-5-8-30(9-6-23)17-19-14-28-15-19/h1-4,7,10-12,16,19,23,28-29H,5-6,8-9,14-15,17H2
InChIKeyDXRBBMDQZFZNHF-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.87
Rot. Bonds5

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

3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 67402215) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID67402215
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(CC4CNC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C25H27N5/c26-13-18-2-1-3-20(10-18)22-11-21-4-7-27-16-24(21)25(12-22)29-23-5-8-30(9-6-23)17-19-14-28-15-19/h1-4,7,10-12,16,19,23,28-29H,5-6,8-9,14-15,17H2
InChIKeyDXRBBMDQZFZNHF-UHFFFAOYSA-N
XLogP3.87
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 67402215) is 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(CC4CNC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is DXRBBMDQZFZNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c26-13-18-2-1-3-20(10-18)22-11-21-4-7-27-16-24(21)25(12-22)29-23-5-8-30(9-6-23)17-19-14-28-15-19/h1-4,7,10-12,16,19,23,28-29H,5-6,8-9,14-15,17H2.
What are the key properties of 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 397.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 67402215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).