3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

C26H23N5O2 — CID 45274754

IUPAC3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C26H23N5O2/c1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27/h2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3
InChIKeyADQZOEMIXFFFHF-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.19
Rot. Bonds4

About 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 45274754) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID45274754
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C26H23N5O2/c1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27/h2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3
InChIKeyADQZOEMIXFFFHF-UHFFFAOYSA-N
XLogP4.19
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (CID 45274754) is 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is Cn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is ADQZOEMIXFFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27/h2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3.
What are the key properties of 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 437.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 45274754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).