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

C23H27Cl2N3O3 — CID 154827408

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)N3CCOCC3)c(Cl)c2C1=O
InChIInChI=1S/C23H27Cl2N3O3/c1-13-10-14(2)26-22(29)18(13)12-28-5-4-16-19(24)11-17(21(25)20(16)23(28)30)15(3)27-6-8-31-9-7-27/h10-11,15,18H,4-9,12H2,1-3H3
InChIKeyAFOGENSOFKFYKJ-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.95
Rot. Bonds4

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 154827408) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID154827408
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)N3CCOCC3)c(Cl)c2C1=O
InChIInChI=1S/C23H27Cl2N3O3/c1-13-10-14(2)26-22(29)18(13)12-28-5-4-16-19(24)11-17(21(25)20(16)23(28)30)15(3)27-6-8-31-9-7-27/h10-11,15,18H,4-9,12H2,1-3H3
InChIKeyAFOGENSOFKFYKJ-UHFFFAOYSA-N
XLogP3.95
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
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-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 154827408) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)N3CCOCC3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is AFOGENSOFKFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-13-10-14(2)26-22(29)18(13)12-28-5-4-16-19(24)11-17(21(25)20(16)23(28)30)15(3)27-6-8-31-9-7-27/h10-11,15,18H,4-9,12H2,1-3H3.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 464.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-morpholin-4-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).