4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one

C22H23N3O2 — CID 58042699

IUPAC4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
SMILESO=c1cc(OCc2ccccn2)ccn1CCc1ccc2c(c1)CNCC2
InChIInChI=1S/C22H23N3O2/c26-22-14-21(27-16-20-3-1-2-9-24-20)8-12-25(22)11-7-17-4-5-18-6-10-23-15-19(18)13-17/h1-5,8-9,12-14,23H,6-7,10-11,15-16H2
InChIKeyMLPIQVHIBKFQGU-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.71
Rot. Bonds6

About 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one

4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one (PubChem CID 58042699) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
PubChem CID58042699
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
SMILESO=c1cc(OCc2ccccn2)ccn1CCc1ccc2c(c1)CNCC2
InChIInChI=1S/C22H23N3O2/c26-22-14-21(27-16-20-3-1-2-9-24-20)8-12-25(22)11-7-17-4-5-18-6-10-23-15-19(18)13-17/h1-5,8-9,12-14,23H,6-7,10-11,15-16H2
InChIKeyMLPIQVHIBKFQGU-UHFFFAOYSA-N
XLogP2.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
The IUPAC name of 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one (CID 58042699) is 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
The canonical SMILES for 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one is O=c1cc(OCc2ccccn2)ccn1CCc1ccc2c(c1)CNCC2.
What is the InChIKey of 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
The InChIKey is MLPIQVHIBKFQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22-14-21(27-16-20-3-1-2-9-24-20)8-12-25(22)11-7-17-4-5-18-6-10-23-15-19(18)13-17/h1-5,8-9,12-14,23H,6-7,10-11,15-16H2.
What are the key properties of 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one has a molecular weight of 361.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 58042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).