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

C28H24N4O2 — CID 59534804

IUPAC3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(Oc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C28H24N4O2/c1-19-5-6-23(17-31-19)28(33)32-11-8-25(9-12-32)34-27-15-24(14-22-7-10-30-18-26(22)27)21-4-2-3-20(13-21)16-29/h2-7,10,13-15,17-18,25H,8-9,11-12H2,1H3
InChIKeyZHKLJKJCHGJCHU-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.16
Rot. Bonds4

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

3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 59534804) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID59534804
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(Oc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C28H24N4O2/c1-19-5-6-23(17-31-19)28(33)32-11-8-25(9-12-32)34-27-15-24(14-22-7-10-30-18-26(22)27)21-4-2-3-20(13-21)16-29/h2-7,10,13-15,17-18,25H,8-9,11-12H2,1H3
InChIKeyZHKLJKJCHGJCHU-UHFFFAOYSA-N
XLogP5.16
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (CID 59534804) is 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(Oc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.
What is the InChIKey of 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is ZHKLJKJCHGJCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-19-5-6-23(17-31-19)28(33)32-11-8-25(9-12-32)34-27-15-24(14-22-7-10-30-18-26(22)27)21-4-2-3-20(13-21)16-29/h2-7,10,13-15,17-18,25H,8-9,11-12H2,1H3.
What are the key properties of 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 448.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).