5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

C21H22Cl2N2O4 — CID 90233931

IUPAC5,8-dichloro-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(CN2CCc3c(Cl)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C21H22Cl2N2O4/c1-11-7-12(2)24-20(26)15(11)9-25-5-3-14-16(22)8-17(19(23)18(14)21(25)27)29-13-4-6-28-10-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyFOKXIIAWOUPFJL-CYBMUJFWSA-N
MW437.32 g/mol
LogP3.66
Rot. Bonds4

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233931) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 5,8-dichloro-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 Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233931
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name5,8-dichloro-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(CN2CCc3c(Cl)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C21H22Cl2N2O4/c1-11-7-12(2)24-20(26)15(11)9-25-5-3-14-16(22)8-17(19(23)18(14)21(25)27)29-13-4-6-28-10-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyFOKXIIAWOUPFJL-CYBMUJFWSA-N
XLogP3.66
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-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 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233931) is 5,8-dichloro-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 5,8-dichloro-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 5,8-dichloro-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(CN2CCc3c(Cl)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 5,8-dichloro-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 FOKXIIAWOUPFJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-11-7-12(2)24-20(26)15(11)9-25-5-3-14-16(22)8-17(19(23)18(14)21(25)27)29-13-4-6-28-10-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-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 437.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-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 90233931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).