7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one

C17H16N2O3 — CID 121389431

IUPAC7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3cncc4c3COCC4O)cc21
InChIInChI=1S/C17H16N2O3/c20-16-9-22-8-15-13(6-18-7-14(15)16)11-2-1-10-3-4-19-17(21)12(10)5-11/h1-2,5-7,16,20H,3-4,8-9H2,(H,19,21)
InChIKeyGXFYPJMJRXANQK-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.60
Rot. Bonds1

About 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one

7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 121389431) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID121389431
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(-c3cncc4c3COCC4O)cc21
InChIInChI=1S/C17H16N2O3/c20-16-9-22-8-15-13(6-18-7-14(15)16)11-2-1-10-3-4-19-17(21)12(10)5-11/h1-2,5-7,16,20H,3-4,8-9H2,(H,19,21)
InChIKeyGXFYPJMJRXANQK-UHFFFAOYSA-N
XLogP1.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 121389431) is 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(-c3cncc4c3COCC4O)cc21.
What is the InChIKey of 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GXFYPJMJRXANQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-16-9-22-8-15-13(6-18-7-14(15)16)11-2-1-10-3-4-19-17(21)12(10)5-11/h1-2,5-7,16,20H,3-4,8-9H2,(H,19,21).
What are the key properties of 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 121389431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).