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

C20H22Cl2N2O3 — CID 118580459

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc([C@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H22Cl2N2O3/c1-10-6-12(3)23-19(26)15(10)8-24-5-4-13-16(21)7-14(11(2)9-25)18(22)17(13)20(24)27/h6-7,11,25H,4-5,8-9H2,1-3H3,(H,23,26)/t11-/m1/s1
InChIKeyGMVWARWJGLYCAS-LLVKDONJSA-N
MW409.31 g/mol
LogP3.59
Rot. Bonds4

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580459) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580459
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc([C@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H22Cl2N2O3/c1-10-6-12(3)23-19(26)15(10)8-24-5-4-13-16(21)7-14(11(2)9-25)18(22)17(13)20(24)27/h6-7,11,25H,4-5,8-9H2,1-3H3,(H,23,26)/t11-/m1/s1
InChIKeyGMVWARWJGLYCAS-LLVKDONJSA-N
XLogP3.59
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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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-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one (CID 118580459) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](C)CO)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-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GMVWARWJGLYCAS-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-10-6-12(3)23-19(26)15(10)8-24-5-4-13-16(21)7-14(11(2)9-25)18(22)17(13)20(24)27/h6-7,11,25H,4-5,8-9H2,1-3H3,(H,23,26)/t11-/m1/s1.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 409.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(2S)-1-hydroxypropan-2-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).