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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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 122178347
6-(4-(4-cyano-2-(1-methyl-1H-pyrazol-4-yl)phenoxy)phenyl)-picolinamide
CID 86275476
6-(4-(4-cyano-2-(1-methyl-1H-pyrazol-5-yl)phenoxy)phenyl) picolinamide
CID 86275477
US9828369, Example 117
CID 118928886
N-(3-(1-methyl-1H-pyrazol-5-yl) benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363677
N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-1,3-dimethyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide
CID 26340756
2-methyl-5-[[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
CID 177374968
US9828369, Example 44
CID 118916575
US9828369, Example 35
CID 118916592
US9828369, Example 74
CID 118916634
US9828369, Example 154
CID 118928892
US9828369, Example 85
CID 118928919

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).