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

C23H27Cl2N3O3 — CID 154827406

IUPAC5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(C)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H27Cl2N3O3/c1-12-7-19(31-4)17(22(29)26-12)11-28-6-5-15-18(24)8-16(21(25)20(15)23(28)30)13(2)14-9-27(3)10-14/h7-8,13-14,17H,5-6,9-11H2,1-4H3
InChIKeyVDIPGCWHDLKYTD-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.80
Rot. Bonds5

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

5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827406) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827406
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC Name5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(C)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H27Cl2N3O3/c1-12-7-19(31-4)17(22(29)26-12)11-28-6-5-15-18(24)8-16(21(25)20(15)23(28)30)13(2)14-9-27(3)10-14/h7-8,13-14,17H,5-6,9-11H2,1-4H3
InChIKeyVDIPGCWHDLKYTD-UHFFFAOYSA-N
XLogP3.80
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-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-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 154827406) is 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is COC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(C)C3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VDIPGCWHDLKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-12-7-19(31-4)17(22(29)26-12)11-28-6-5-15-18(24)8-16(21(25)20(15)23(28)30)13(2)14-9-27(3)10-14/h7-8,13-14,17H,5-6,9-11H2,1-4H3.
What are the key properties of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 464.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-(1-methylazetidin-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).