3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C27H29N5O — CID 45274862

IUPAC3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(CC(=O)N4CCCC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H29N5O/c28-17-20-4-3-5-21(14-20)23-15-22-6-9-29-18-25(22)26(16-23)30-24-7-12-31(13-8-24)19-27(33)32-10-1-2-11-32/h3-6,9,14-16,18,24,30H,1-2,7-8,10-13,19H2
InChIKeyVIWGKNNOZXHCSN-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.27
Rot. Bonds5

About 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 45274862) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID45274862
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(CC(=O)N4CCCC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H29N5O/c28-17-20-4-3-5-21(14-20)23-15-22-6-9-29-18-25(22)26(16-23)30-24-7-12-31(13-8-24)19-27(33)32-10-1-2-11-32/h3-6,9,14-16,18,24,30H,1-2,7-8,10-13,19H2
InChIKeyVIWGKNNOZXHCSN-UHFFFAOYSA-N
XLogP4.27
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 45274862) is 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(CC(=O)N4CCCC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is VIWGKNNOZXHCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-17-20-4-3-5-21(14-20)23-15-22-6-9-29-18-25(22)26(16-23)30-24-7-12-31(13-8-24)19-27(33)32-10-1-2-11-32/h3-6,9,14-16,18,24,30H,1-2,7-8,10-13,19H2.
What are the key properties of 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 439.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 45274862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).