3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one

C17H16N4O2 — CID 138054087

IUPAC3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one
SMILESO=C(Cc1cc2ccccc2c(=O)[nH]1)N1CCc2nc[nH]c2C1
InChIInChI=1S/C17H16N4O2/c22-16(21-6-5-14-15(9-21)19-10-18-14)8-12-7-11-3-1-2-4-13(11)17(23)20-12/h1-4,7,10H,5-6,8-9H2,(H,18,19)(H,20,23)
InChIKeyXSSJWPKBPYXCAG-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.38
Rot. Bonds2

About 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one

3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one (PubChem CID 138054087) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one
PubChem CID138054087
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one
SMILESO=C(Cc1cc2ccccc2c(=O)[nH]1)N1CCc2nc[nH]c2C1
InChIInChI=1S/C17H16N4O2/c22-16(21-6-5-14-15(9-21)19-10-18-14)8-12-7-11-3-1-2-4-13(11)17(23)20-12/h1-4,7,10H,5-6,8-9H2,(H,18,19)(H,20,23)
InChIKeyXSSJWPKBPYXCAG-UHFFFAOYSA-N
XLogP1.38
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

1-[3-oxo-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propyl]pyridin-2-one
CID 72850728
naphthalen-1-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 20803031
2-(4-methylphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 53145210
4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-2H-isoquinolin-1-one
CID 154782169
2-chloro-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131057090
3-(2-methylphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 110712801
4-[(2R)-1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]-2H-phthalazin-1-one
CID 97208178
4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
CID 72878834
2-(2-methylphenoxy)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 110712810
2-(4-ethoxyphenyl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 110742005
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride
CID 154901094
1,4,5,7,8,9-hexahydroimidazo[4,5-d]azocin-6-yl(naphthalen-2-yl)methanone
CID 20803055

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one (CID 138054087) is 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one is O=C(Cc1cc2ccccc2c(=O)[nH]1)N1CCc2nc[nH]c2C1.
What is the InChIKey of 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one?
The InChIKey is XSSJWPKBPYXCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-16(21-6-5-14-15(9-21)19-10-18-14)8-12-7-11-3-1-2-4-13(11)17(23)20-12/h1-4,7,10H,5-6,8-9H2,(H,18,19)(H,20,23).
What are the key properties of 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one?
3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one has a molecular weight of 308.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 138054087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).