4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C26H28N4O3S — CID 59534870

IUPAC4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)cc1
InChIInChI=1S/C26H28N4O3S/c27-16-19-3-5-20(6-4-19)22-14-21-7-10-28-17-25(21)26(15-22)29-23-8-11-30(12-9-23)34(31,32)18-24-2-1-13-33-24/h3-7,10,14-15,17,23-24,29H,1-2,8-9,11-13,18H2
InChIKeyBVPFPEZBMWQPKU-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.16
Rot. Bonds6

About 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534870) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59534870
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)cc1
InChIInChI=1S/C26H28N4O3S/c27-16-19-3-5-20(6-4-19)22-14-21-7-10-28-17-25(21)26(15-22)29-23-8-11-30(12-9-23)34(31,32)18-24-2-1-13-33-24/h3-7,10,14-15,17,23-24,29H,1-2,8-9,11-13,18H2
InChIKeyBVPFPEZBMWQPKU-UHFFFAOYSA-N
XLogP4.16
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59534870) is 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)CC4CCCO4)CC3)c3cnccc3c2)cc1.
What is the InChIKey of 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is BVPFPEZBMWQPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c27-16-19-3-5-20(6-4-19)22-14-21-7-10-28-17-25(21)26(15-22)29-23-8-11-30(12-9-23)34(31,32)18-24-2-1-13-33-24/h3-7,10,14-15,17,23-24,29H,1-2,8-9,11-13,18H2.
What are the key properties of 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 476.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).