2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C24H26N4O2 — CID 167533213

IUPAC2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCc1ccc(N2C3CCC2CN(C(=O)COCc2cccc4cnccc24)C3)nc1
InChIInChI=1S/C24H26N4O2/c1-17-5-8-23(26-11-17)28-20-6-7-21(28)14-27(13-20)24(29)16-30-15-19-4-2-3-18-12-25-10-9-22(18)19/h2-5,8-12,20-21H,6-7,13-16H2,1H3
InChIKeyKPRLZZBFVGIKLW-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.33
Rot. Bonds5

About 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 167533213) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID167533213
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCc1ccc(N2C3CCC2CN(C(=O)COCc2cccc4cnccc24)C3)nc1
InChIInChI=1S/C24H26N4O2/c1-17-5-8-23(26-11-17)28-20-6-7-21(28)14-27(13-20)24(29)16-30-15-19-4-2-3-18-12-25-10-9-22(18)19/h2-5,8-12,20-21H,6-7,13-16H2,1H3
InChIKeyKPRLZZBFVGIKLW-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 167533213) is 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is Cc1ccc(N2C3CCC2CN(C(=O)COCc2cccc4cnccc24)C3)nc1.
What is the InChIKey of 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is KPRLZZBFVGIKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-17-5-8-23(26-11-17)28-20-6-7-21(28)14-27(13-20)24(29)16-30-15-19-4-2-3-18-12-25-10-9-22(18)19/h2-5,8-12,20-21H,6-7,13-16H2,1H3.
What are the key properties of 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 402.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-ylmethoxy)-1-[8-(5-methyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 167533213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).