8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

C21H23ClN2O4 — CID 90234196

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C21H23ClN2O4/c1-12-9-13(2)23-20(25)16(12)10-24-7-5-14-3-4-17(19(22)18(14)21(24)26)28-15-6-8-27-11-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyGCKHKRQQHZWJPK-OAHLLOKOSA-N
MW402.88 g/mol
LogP3.01
Rot. Bonds4

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90234196) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90234196
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C21H23ClN2O4/c1-12-9-13(2)23-20(25)16(12)10-24-7-5-14-3-4-17(19(22)18(14)21(24)26)28-15-6-8-27-11-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyGCKHKRQQHZWJPK-OAHLLOKOSA-N
XLogP3.01
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90234196) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is GCKHKRQQHZWJPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12-9-13(2)23-20(25)16(12)10-24-7-5-14-3-4-17(19(22)18(14)21(24)26)28-15-6-8-27-11-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 402.88 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90234196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).