isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C22H21N3O2 — CID 121186611

IUPACisoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1nccc2ccccc12)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C22H21N3O2/c26-22(21-20-4-2-1-3-15(20)7-12-24-21)25-16-5-6-17(25)14-19(13-16)27-18-8-10-23-11-9-18/h1-4,7-12,16-17,19H,5-6,13-14H2
InChIKeyCFXHOWSGWSOCDU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.84
Rot. Bonds3

About isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 121186611) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID121186611
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Nameisoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1nccc2ccccc12)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C22H21N3O2/c26-22(21-20-4-2-1-3-15(20)7-12-24-21)25-16-5-6-17(25)14-19(13-16)27-18-8-10-23-11-9-18/h1-4,7-12,16-17,19H,5-6,13-14H2
InChIKeyCFXHOWSGWSOCDU-UHFFFAOYSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 121186611) is isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(c1nccc2ccccc12)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is CFXHOWSGWSOCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22(21-20-4-2-1-3-15(20)7-12-24-21)25-16-5-6-17(25)14-19(13-16)27-18-8-10-23-11-9-18/h1-4,7-12,16-17,19H,5-6,13-14H2.
What are the key properties of isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 359.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 121186611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).