5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C24H28Cl2N2O4 — CID 118580471

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H28Cl2N2O4/c1-13-9-14(2)27-23(30)18(13)11-28-6-3-16-20(25)10-17(22(26)21(16)24(28)31)19(12-29)15-4-7-32-8-5-15/h9-10,15,19,29H,3-8,11-12H2,1-2H3,(H,27,30)
InChIKeyGJPUEPDRSRFYRD-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.00
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580471) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580471
Molecular FormulaC24H28Cl2N2O4
Molecular Weight479.40 g/mol
Exact Mass478.14
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H28Cl2N2O4/c1-13-9-14(2)27-23(30)18(13)11-28-6-3-16-20(25)10-17(22(26)21(16)24(28)31)19(12-29)15-4-7-32-8-5-15/h9-10,15,19,29H,3-8,11-12H2,1-2H3,(H,27,30)
InChIKeyGJPUEPDRSRFYRD-UHFFFAOYSA-N
XLogP4.00
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118580509
5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118580510
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1R)-2-hydroxy-1-[(3R)-oxolan-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 118572010
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one
CID 118572016
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 118580441
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118580478
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118580520
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy(oxolan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118580534
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 168285712
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1R)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 118572003
5,8-Dichloro-2-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-7-(1-methoxypropyl)-3,4-dihydroisoquinolin-1(2h)-one
CID 118572014
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1R)-2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 118572015

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 118580471) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-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-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)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-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GJPUEPDRSRFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4/c1-13-9-14(2)27-23(30)18(13)11-28-6-3-16-20(25)10-17(22(26)21(16)24(28)31)19(12-29)15-4-7-32-8-5-15/h9-10,15,19,29H,3-8,11-12H2,1-2H3,(H,27,30).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 479.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 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-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).