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

C23H26Cl2N2O4 — CID 118580480

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H26Cl2N2O4/c1-12-8-13(2)26-22(29)16(12)10-27-6-5-14-18(24)9-15(21(25)20(14)23(27)30)17(11-28)19-4-3-7-31-19/h8-9,17,19,28H,3-7,10-11H2,1-2H3,(H,26,29)/t17-,19+/m1/s1
InChIKeyMGRNSIQUUQNPAS-MJGOQNOKSA-N
MW465.38 g/mol
LogP3.75
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580480) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580480
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H26Cl2N2O4/c1-12-8-13(2)26-22(29)16(12)10-27-6-5-14-18(24)9-15(21(25)20(14)23(27)30)17(11-28)19-4-3-7-31-19/h8-9,17,19,28H,3-7,10-11H2,1-2H3,(H,26,29)/t17-,19+/m1/s1
InChIKeyMGRNSIQUUQNPAS-MJGOQNOKSA-N
XLogP3.75
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one (CID 118580480) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCCO4)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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MGRNSIQUUQNPAS-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-12-8-13(2)26-22(29)16(12)10-27-6-5-14-18(24)9-15(21(25)20(14)23(27)30)17(11-28)19-4-3-7-31-19/h8-9,17,19,28H,3-7,10-11H2,1-2H3,(H,26,29)/t17-,19+/m1/s1.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 465.38 g/mol, XLogP of 3.75, 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-[(1S)-2-hydroxy-1-[(2S)-oxolan-2-yl]ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).