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

C33H31N5O3 — CID 45275092

IUPAC3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C33H31N5O3/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2
InChIKeyFHKSVBFVERYERW-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.09
Rot. Bonds5

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

3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 45275092) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID45275092
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C33H31N5O3/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2
InChIKeyFHKSVBFVERYERW-UHFFFAOYSA-N
XLogP5.09
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (CID 45275092) is 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is FHKSVBFVERYERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2.
What are the key properties of 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 545.64 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 45275092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).