3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one

C23H24BrN5O — CID 163900066

IUPAC3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one
SMILESCCN1CCC(n2c(=O)n(Cc3ncc4ccccc4c3Br)c3cnccc32)CC1
InChIInChI=1S/C23H24BrN5O/c1-2-27-11-8-17(9-12-27)29-20-7-10-25-14-21(20)28(23(29)30)15-19-22(24)18-6-4-3-5-16(18)13-26-19/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3
InChIKeyQJASCVIJHMELIM-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.21
Rot. Bonds4

About 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one

3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 163900066) has the molecular formula C23H24BrN5O and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID163900066
Molecular FormulaC23H24BrN5O
Molecular Weight466.38 g/mol
Exact Mass465.12
IUPAC Name3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one
SMILESCCN1CCC(n2c(=O)n(Cc3ncc4ccccc4c3Br)c3cnccc32)CC1
InChIInChI=1S/C23H24BrN5O/c1-2-27-11-8-17(9-12-27)29-20-7-10-25-14-21(20)28(23(29)30)15-19-22(24)18-6-4-3-5-16(18)13-26-19/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3
InChIKeyQJASCVIJHMELIM-UHFFFAOYSA-N
XLogP4.21
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one (CID 163900066) is 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one is CCN1CCC(n2c(=O)n(Cc3ncc4ccccc4c3Br)c3cnccc32)CC1.
What is the InChIKey of 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is QJASCVIJHMELIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O/c1-2-27-11-8-17(9-12-27)29-20-7-10-25-14-21(20)28(23(29)30)15-19-22(24)18-6-4-3-5-16(18)13-26-19/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3.
What are the key properties of 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one?
3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 466.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromoisoquinolin-3-yl)methyl]-1-(1-ethylpiperidin-4-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 163900066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).