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

C24H27Cl2N3O4 — CID 154827446

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(C(=O)CO)C3)c(Cl)c2C1=O
InChIInChI=1S/C24H27Cl2N3O4/c1-12-6-13(2)27-23(32)18(12)10-28-5-4-16-19(25)7-17(22(26)21(16)24(28)33)14(3)15-8-29(9-15)20(31)11-30/h6-7,14-15,18,30H,4-5,8-11H2,1-3H3
InChIKeyZORWADUBDKBSGM-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.11
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827446) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827446
Molecular FormulaC24H27Cl2N3O4
Molecular Weight492.40 g/mol
Exact Mass491.14
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(C(=O)CO)C3)c(Cl)c2C1=O
InChIInChI=1S/C24H27Cl2N3O4/c1-12-6-13(2)27-23(32)18(12)10-28-5-4-16-19(25)7-17(22(26)21(16)24(28)33)14(3)15-8-29(9-15)20(31)11-30/h6-7,14-15,18,30H,4-5,8-11H2,1-3H3
InChIKeyZORWADUBDKBSGM-UHFFFAOYSA-N
XLogP3.11
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-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-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-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-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one (CID 154827446) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-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-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-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-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CN(C(=O)CO)C3)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-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZORWADUBDKBSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-12-6-13(2)27-23(32)18(12)10-28-5-4-16-19(25)7-17(22(26)21(16)24(28)33)14(3)15-8-29(9-15)20(31)11-30/h6-7,14-15,18,30H,4-5,8-11H2,1-3H3.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 492.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 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-[1-(2-hydroxyacetyl)azetidin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).